x Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate By journals.iucr.org Published On :: 2023-11-23 The title compound, C16H13FN2O2, was synthesized by nucleophilic substitution of the indazole N—H hydrogen atom of methyl 1H-indazole-3-carboxylate with 1-(bromomethyl)-4-fluorobenzene. In the crystal, some hydrogen-bond-like interactions are observed. Full Article text
x 2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide By journals.iucr.org Published On :: 2023-11-30 The reaction between a racemic mixture of (R,S)-fixolide and 4-methylthiosemicarbazide in ethanol with a 1:1 stoichiometric ratio and catalysed with HCl, yielded the title compound, C20H31N3S [common name: (R,S)-fixolide 4-methylthiosemicarbazone]. There is one crystallographically independent molecule in the asymmetric unit, which is disordered over the aliphatic ring [site-occupancy ratio = 0.667 (13):0.333 (13)]. The disorder includes the chiral C atom, the neighbouring methylene group and the methyl H atoms of the methyl group bonded to the chiral C atom. The maximum deviations from the mean plane through the disordered aliphatic ring amount to 0.328 (6) and −0.334 (6) Å [r.m.s.d. = 0.2061 Å], and −0.3677 (12) and 0.3380 (12) Å [r.m.s.d. = 0.2198 Å] for the two different sites. Both fragments show a half-chair conformation. Additionally, the N—N—C(=S)—N entity is approximately planar, with the maximum deviation from the mean plane through the selected atoms being 0.0135 (18) Å [r.m.s.d. = 0.0100 Å]. The molecule is not planar due to the dihedral angle between the thiosemicarbazone entity and the aromatic ring, which amounts to 51.8 (1)°, and due to the sp3-hybridized carbon atoms of the fixolide fragment. In the crystal, the molecules are connected by H⋯S interactions with graph-set motif C(4), forming a mono-periodic hydrogen-bonded ribbon along [100]. The Hirshfeld surface analysis suggests that the major contributions for the crystal cohesion are [(R,S)-isomers considered separately] H⋯H (75.7%), H⋯S/S⋯H (11.6%), H⋯C/C⋯H (8.3% and H⋯N/N⋯H (4.4% for both of them). Full Article text
x 5,6-Dimethylbenzo[d][1,3]oxatellurole By journals.iucr.org Published On :: 2024-01-05 The structure of the title compound, C9H10OTe, at 100 K has orthorhombic (P21212) symmetry with two independent molecules in the asymmetric unit (Z' = 2). The molecules are folded along their Te⋯O axes, with their Te–C–O planes angled at an average of 25.1° with respect to the remaining non-H atoms, which are almost coplanar (average deviation from planarity = 0.04 Å). A Hirshfeld plot shows weak intermolecular interactions between the two Te atoms located in each asymmetric molecule, with a Te⋯Te distance of 3.7191 (4) Å. The structure is strongly pseudosymmetric to the space group Pccn with Z' = 1. The crystal chosen for data collection was found to be was an inversion twin. Full Article text
x meso-α,α-5,15-Bis(o-nicotinamidophenyl)-10,20-diphenylporphyrin n-hexane monosolvate By journals.iucr.org Published On :: 2023-12-22 The structure of the title solvated porphyrin, C56H38N8O2·C6H14, is reported. Two porphyrin molecules, one ordered and one disordered n-hexane solvate molecules are present in its asymmetric unit. The porphyrin macrocycle shows a characteristic saddle-shaped distortion, and the maximum deviation from the mean plane for non-hydrogen atoms is 0.48 Å. N—H⋯N, N—H⋯O, and C—H⋯O hydrogen bonds, as well as π–π interactions, are observed in the crystal structure. Full Article text
x rac-Hydroxyisovaleric acid By journals.iucr.org Published On :: 2024-01-05 The title compound (systematic name: rac-2-hydroxy-3-methylbutanoic acid), C5H10O3, is the constitutional isomer of α-hydroxybutanoic acid. In the crystal, hydrogen bonds involving the alcoholic hydroxyl group give rise to centrosymmetric dimers that are extended to sheets perpendicular to the crystallographic c axis. Full Article text
x Dichlorido(4,7-dimethoxy-1,10-phenanthroline-κ2N,N')zinc(II) By journals.iucr.org Published On :: 2024-01-12 In the title complex, [ZnCl2(C14H12N2O2)], the ZnII atom is located on a twofold rotation axis and is fourfold coordinated by two chlorido ligands and a bidentate 4,7-methoxy-1,10-phenanthroline ligand in a distorted tetrahedral environment. Weak π–π stacking interactions between adjacent 4,7-dimethoxy-1,10-phenanthroline rings [centroid-to-centroid distances = 3.5969 (11) and 3.7738 (11) Å] contribute to the alignment of the complexes in layers parallel to (overline{2}01). Full Article text
x 2-Aminobenzoxazole–oxalic acid (2/1) By journals.iucr.org Published On :: 2024-01-26 In the title compound, 2C7H7N2O+·C2O42−, proton transfer from oxalic acid to the N atom of the heterocycle has occurred to form a 2:1 molecular salt. In the extended structure, N—H⋯O hydrogen bonds link the components into [100] chains, which feature R22(8) and R44(14) loops. Full Article text
x Bis(2-hydroxy-2,3-dihydro-1H-inden-1-aminium) tetrachloridopalladate(II) hemihydrate By journals.iucr.org Published On :: 2024-01-26 A new square-planar palladium complex salt hydrate, (C9H12NO)2[PdCl4]·0.5H2O, has been characterized. The asymmetric unit of the complex salt comprises two [PdCl4]2− dianions, four 2-hydroxy-2,3-dihydro-1H-inden-1-aminium cations, each derived from (1R,2S)-(+)-1-aminoindan-2-ol, and one water molecule of crystallization. In the crystal, a two-dimensional layer parallel to (001) features a number of O—H⋯O, N—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds. Full Article text
x (2,2'-Bipyridine-κ2N,N')(4,4'-dimethoxy-2,2'-bipyridine-κ2N,N')palladium(II) bis(trifluoromethanesulfonate) By journals.iucr.org Published On :: 2024-02-08 In the title complex salt, [Pd(C10H8N2)(C12H12N2O2)](CF3SO3)2, the palladium(II) atom is fourfold coordinated by two chelating ligands, 2,2'-bipyridine and 4,4'-dimethoxy-2,2'-bipyridine, in a distorted square-planar environment. In the crystal, weak π–π stacking interactions between the 2,2'-bipyridine rings [centroid-to-centroid distances = 3.8984 (19) Å] and between the 4,4'-dimethoxy-2,2'-bipyridine rings [centroid-to-centroid distances = 3.747 (18) Å] contribute to the alignment of the complex cations in columns parallel to the b-axis direction. Full Article text
x Bis[μ-bis(pyridin-2-yl)methanone oxime-κ3N:,N',N'']bis[diacetato-κ2O,O';κO-zinc(II)] By journals.iucr.org Published On :: 2024-02-16 The structure of the title complex, [Zn2(C2H3O2)4(C11H9N3O)2], is triclinic containing half of the molecule in the asymmetric unit. Each zinc atom is coordinated to a pyridyl and oxime nitrogen from one di-2-pyridyl ketone oxime (dpko) ligand and a third nitrogen from the other dpko pyridyl ring. Additionally, each zinc is coordinated to two acetato anions, one of which is bidentate and the other monodentate. The uncoordinated oxygen of the monodentate acetato group is involved in a hydrogen bond with the oxime hydrogen. The packing in the crystal is assisted by weak C—H⋯O interactions between acetato groups and neighboring pyridyl rings. Full Article text
x Prop-2-ynyl 3-methoxy-4-(prop-2-ynyloxy)benzoate By journals.iucr.org Published On :: 2024-02-27 The title compound, C14H12O4, comprises of two crystallographically independent molecules in the asymmetric unit, linked via C—H⋯O interactions to form dimeric entities. The allylic groups are twisted out of the phenyl planes with dihedral angles varying between 7.92 (13) and 25.42 (8)°. In the crystal, the packing follows a zigzag pattern along the c-axis direction. The absolute configuration of the sample could not be determined reliably. Full Article text
x cis,cis,cis-Dichloridobis(N4,N4-dimethylpyridin-4-amine-κN1)bis(dimethyl sulfoxide-κS)ruthenium(II) By journals.iucr.org Published On :: 2024-03-06 The structure of the title compound, [RuCl2(C7H10N2)2(C2H6OS)2], has monoclinic (P21/n) symmetry. The Ru—N distances of the coordination compound are influenced by the trans chloride or dimethylsulfoxide-κS ligands. The molecular structure exhibits disorder for two of the terminal methyl groups of a dimethyl sulfoxide ligand. Full Article text
x Methyl N-{(1R)-2-[(methoxycarbonyl)oxy]-1-phenylethyl}carbamate By journals.iucr.org Published On :: 2024-03-21 The title molecule, C12H15NO5, is a methyl carbamate derivative obtained by reacting (R)-2-phenylglycinol and methyl chloroformate, with calcium hydroxide as heterogeneous catalyst. Supramolecular chains are formed in the [100] direction, based on N—H⋯O hydrogen bonds between the amide and carboxylate groups. These chains weakly interact in the crystal, and the phenyl rings do not display significant π–π interactions. Full Article text
x {N-[1-(2-Oxidophenyl)ethylidene]-dl-alaninato}(pentane-1,5-diyl)silicon(IV) By journals.iucr.org Published On :: 2024-03-19 The title SiIV complex, C16H21NO3Si, is built up by a tridentate dinegative Schiff base ligand bound to a silacyclohexane unit. The coordination geometry of the pentacoordinated SiIV atom is a distorted trigonal bipyramid. The presence of the silacyclohexane ring in the complex leads to an unusual coordination geometry of the SiIV atom with the N atom from the Schiff base ligand and an alkyl-C atom in apical positions of the trigonal bipyramid. There is a disorder of the methyl group at the imine bond with two orientations resolved for the H atoms [major orientation = 0.55 (3)]. In the crystal, C—H⋯O interactions are found within corrugated layers of molecules parallel to the ab plane. Full Article text
x 4-Fluorobenzyl (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate By journals.iucr.org Published On :: 2024-03-19 The title compound, C16H12FN3OS, a fluorinated dithiocarbazate imine derivative, was synthesized by the one-pot, multi-component condensation reaction of hydrazine hydrate, carbon disulfide, 4-fluorobenzyl chloride and isatin. The compound demonstrates near-planarity across much of the molecule in the solid state and a Z configuration for the azomethine C=N bond. The Z form is further stabilized by the presence of an intramolecular N—H⋯O hydrogen bond. In the extended structure, molecules are linked into dimers by N—H⋯O hydrogen bonds and further connected into chains along either [2overline{1}0] or [100] by weak C—H⋯S and C—H⋯F hydrogen bonds, which further link into corrugated sheets and in combination form the overall three-dimensional network. Full Article text
x Poly[(μ-2,3-diethyl-7,8-dimethylquinoxaline-κ2N:N)(2,3-diethyl-7,8-dimethylquinoxaline-κN)-μ-nitrato-κ2O:O'-nitrato-κ2O,O'-disilver(I)] By journals.iucr.org Published On :: 2024-03-21 The structure of the title compound, [C14H18N2)2Ag2](NO3)2, contains subtle differences in ligand, metal, and counter-anion coordination. One quinoxaline ligand uses one of its quinoxaline N atoms to bond to one silver cation. That silver cation is bound to a second quinoxaline which, in turn, is bound to a second silver atom; thereby using both of its quinoxaline N atoms. A nitrate group bonds with one of its O atoms to the first silver and uses the same oxygen to bond to a silver atom (related by symmetry to the second), thereby forming an extended network. The second nitrate group on the other silver bonds via two nitrate O atoms; one silver cation therefore has a coordination number of three whereas the second has a coordination number of four. One of the quinoxaline ligands has a disordered ethyl group. Full Article text
x Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate By journals.iucr.org Published On :: 2024-03-28 The title compound, [Ru(C19H13N5)2](PF6)2·3C4H10O, was obtained from the reaction of Ru(bimpy)Cl3 [bimpy is 2,6-bis(1H-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/acetonitrile. At 125 K the complex has orthorhombic (Pca21) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group Pbcn leads to disorder and definitely worse results. It is of interest with respect to potential catalytic reduction of CO2. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking interactions. Full Article text
x 13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine By journals.iucr.org Published On :: 2024-04-26 In the title compound, C22H11N3O3S, dihedral angle between the phenyl rings on the periphery of the molecule is 8.05 (18)°. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed. The maximum absorption occurs at 688 nm. Full Article text
x mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate By journals.iucr.org Published On :: 2024-04-26 In the title compound, [Ni(C13H13N4S)2]·0.33CH3OH·0.67H2O, the NiII atom is coordinated by two tridentate quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonate ligands in a distorted octahedral shape. At 100 K, the crystal symmetry is monoclinic (space group P21/n). A mixture of water and methanol crystallizes with the title complex, and one of the ethyl groups in the coordinating ligands is disordered over two positions, with an occupancy ratio of 58:42. There is intermolecular hydrogen bonding between the solvent molecules and the amine and thiolate groups in the ligands. No other significant interactions are present in the crystal packing. Full Article text
x Redetermination of germacrone type II based on single-crystal X-ray data By journals.iucr.org Published On :: 2024-04-26 The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk et al. (2022). Powder Diffr. 37, 98–104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the intermolecular interactions of germacrone type II. Full Article text
x Methyl 2-hydroxy-4-iodobenzoate By journals.iucr.org Published On :: 2024-05-17 The structure of the title compound, C8H7IO3, at 90 K has monoclinic (P21/c) symmetry. The extended structure is layered and displays intermolecular and intramolecular hydrogen bonding arising from the same OH group. Full Article text
x (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN1)(1,4,8,11-tetraazacyclotetradecane-κ4N)zinc(II) perchlorate By journals.iucr.org Published On :: 2024-05-21 In the structure of the title complex, [Zn(C4H2FN2O2)(C10H24N4)]ClO4, the zinc(II) ion forms coordination bonds with the four nitrogen atoms of cyclam (1,4,8,11-tetraazacyclotetradecane or [14]aneN4) as well as with the nitrogen atom of a deprotonated 5-fluorouracil ion (FU−). Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitrogen atoms of the cyclam. FU− engages in intermolecular hydrogen bonding with neighboring FU− molecules and with the cyclam molecule. Full Article text
x Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ5N,O,O',O'',O''')copper(II) By journals.iucr.org Published On :: 2024-05-24 The title complex, [Cu(C8H18NO5)Cl] or [Cu(H4bis-tris)Cl], was obtained starting from the previously reported [Cu(H5bis-tris)Cl]Cl compound. The deprotonation of the aminopolyol ligand H5bis-tris {[bis(2-hydroxyethyl)amino]tris(hydroxymethyl)methane, C8H19NO5} promotes the formation of a very strong O—H⋯O intermolecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hydroxy groups are also engaged in hydrogen bonds, forming R22(8), R44(16), R44(20) and R44(22) ring motifs, which stabilize the triperiodic supramolecular network. Full Article text
x (S)-2-Carboxyethyl l-cysteinyl sulfone By journals.iucr.org Published On :: 2024-05-31 The title compound {systematic name: (2S)-2-azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate}, C6H11NO6S, forms enantiopure crystals in the monoclinic space group P21 and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered intermolecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves interconnected heterodromic R43(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as Etotal = −333.5 kJ mol−1. Full Article text
x Poly[[{μ2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ4O1,O1':O3,O3'}(μ2-4,4'-dipyridylamine-κ2N4:N4')cobalt(II)] dimethylformamide hemisolvate monohydrate] By journals.iucr.org Published On :: 2024-06-04 In the crystal structure of the title compound, {[Co(C11H9NSO5)(C10H9N3)]0.5C3H7NO·H2O}n or {[Co(dmtb)(dpa)]·0.5DMF·H2O}n (dmtb2– = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4'-dipyridylamine), an assembly of periodic [Co(C11H9NSO5)(C10H9N3)]n layers extending parallel to the bc plane is present. Each layer is constituted by distorted [CoO4N2] octahedra, which are connected through the μ2-coordination modes of both dmtb2– and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions. Full Article text
x 2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate By journals.iucr.org Published On :: 2024-05-31 In the crystal of the title compound, C15H16O4, the molecules are connected through C—H⋯O hydrogen bonds, generating [100] chains, which are crosslinked by weak π–π stacking interactions. Full Article text
x Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III) By journals.iucr.org Published On :: 2024-06-04 The title compound, [Fe(C84H52N12O4)Cl], crystallizes in space group C2/c. The central FeIII cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Intermolecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure. Full Article text
x (2,5-Dimethylimidazole){N,N',N'',N'''-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate By journals.iucr.org Published On :: 2024-06-04 In the title compound, [Mn(C68H44N12O4)(C5H8N2)]·2C6H5Cl, the central MnII ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn—Np (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn—NIm (Im = 2,5-dimethylimidazole) bond length is 2.171 (8) Å. The structure displays intermolecular and intramolecular N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin. Full Article text
x Bis{(S)-(−)-N-[(2-biphenyl)methylidene]-1-(4-methoxyphenyl)ethylamine-κN}dichloridopalladium(II) By journals.iucr.org Published On :: 2024-06-16 The PdII complex bis{(S)-(−)-N-[(biphenyl-2-yl)methylidene]1-(4-methoxyphenyl)ethanamine-κN}dichloridopalladium(II), [PdCl2(C22H21NO)2], crystallizes in the monoclinic Sohncke space group P21 with a single molecule in the asymmetric unit. The coordination environment around the palladium is slightly distorted square planar. The N—Pd—Cl bond angles are 91.85 (19), 88.10 (17), 89.96 (18), and 90.0 (2)°, while the Pd—Cl and Pd—N bond lengths are 2.310 (2) and 2.315 (2) Å and 2.015 (2) and 2.022 (6) Å, respectively. The crystal structure features intermolecular N—H⋯Cl and intramolecular C—H⋯Pd interactions, which lead to the formation of a supramolecular framework structure. Full Article text
x Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate By journals.iucr.org Published On :: 2024-06-18 The interaction between 8-hydroxyquinoline (8HQ, C9H7NO) and naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2) in aqueous media results in the formation of the salt hydrate bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate, 2C9H8NO+·C10H6O6S22−·4H2O. The asymmetric unit comprises one protonated 8HQ+ cation, half of an NDS2– dianion symmetrically disposed around a center of inversion, and two water molecules. Within the crystal structure, these components are organized into chains along the [010] and [10overline{1}] directions through O—H⋯O and N—H⋯O hydrogen-bonding interactions, forming a di-periodic network parallel to (101). Additional stabilizing interactions such as C—H⋯O, C—H⋯π, and π–π interactions extend this arrangement into a tri-periodic network structure Full Article text
x 6-[4-(tert-Butyldimethylsilyloxy)phenyl]-1-oxaspiro[2.5]heptane By journals.iucr.org Published On :: 2024-06-21 The title compound, C19H30O2Si, has triclinic (Poverline{1}) symmetry at 100 K. The O atom of the epoxide group has a pseudoaxial orientation and the dihedral angle between the cyclohexyl and benzene rings is 85.80 (8)°. The C—O—Si—Ct (t = tert-butyl) torsion angle is −177.40 (14)°. In the crystal, pairwise C—H⋯O links connect the molecules into inversion dimers featuring R22(8) loops. Full Article text
x Bis(ethylenediammonium) μ-ethylenediaminetetraacetato-1κ3O,N,O':2κ3O'',N',O'''-bis[trioxidomolybdate(VI)] tetrahydrate By journals.iucr.org Published On :: 2024-07-12 The title compound, (C2H10N2)2[(C10H12N2O8)(MoO3)2]·4H2O, which crystallizes in the monoclinic C2/c space group, was obtained by mixing molybdenum oxide, ethylenediamine and ethylenediaminetetraacetic acid (H4edta) in a 2:4:1 ratio. The complex anion contains two MoO3 units bridged by an edta4− anion. The midpoint of the central C—C bond of the edta4− anion is located on a crystallographic inversion centre. The independent Mo atom is tridentately coordinated by a nitrogen atom and two carboxylate groups of the edta4− ligand, together with the three oxo ligands, producing a distorted octahedral coordination environment. In the three-dimensional supramolecular crystal structure, the dinuclear anions, the organoammonium counter-ions and the solvent water molecules are linked by N—H⋯Ow, N—H⋯Oedta and O—H⋯O hydrogen bonds. Full Article text
x (η6-Benzene)chlorido[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II) By journals.iucr.org Published On :: 2024-07-26 The title compound, [Ru(C12H14NO2)Cl(η6-C6H6)], exhibits a half-sandwich tripod stand structure and crystallizes in the orthorhombic space group P212121. The arene group is η6 π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms. The pseudo-octahedral geometry assumed by the complex is completed by a chloride ligand. The coordination of the optically pure bidentate ligand induces metal centered chirality onto the complex with a Flack parameter of −0.056. Full Article text
x Redetermined structure of 4-(benzyloxy)benzoic acid By journals.iucr.org Published On :: 2024-08-06 In the title compound, C14H14O3, the dihedral angle between the aromatic rings is 39.76 (9)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers linked by pairwise O—H⋯O hydrogen bonds. The precision of the geometric parameters in the present single-crystal study is about an order of magnitude better than the previous powder diffraction study [Chattopadhyay et al. (2013). CrystEngComm, 15, 1077–1085]. Full Article text
x Dichloridotetrakis(3-methoxyaniline)nickel(II) By journals.iucr.org Published On :: 2024-08-13 The reaction of nickel(II) chloride with 3-methoxyaniline yielded dichloridotetrakis(3-methoxyaniline)nickel(II), [NiCl2(C7H9NO)4], as yellow crystals. The NiII ion is pseudo-octahedral with the chloride ions trans to each other. The four 3-methoxyaniline ligands differ primarily due to different conformations about the Ni—N bond, which also affect the hydrogen bonding. Intermolecular N—H⋯ Cl hydrogen bonds and short Cl⋯Cl contacts between molecules link them into chains parallel to the b axis. Full Article text
x Methyl 2-[(Z)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate By journals.iucr.org Published On :: 2024-08-16 The title compound, C10H8BrN3OS2, a brominated dithiocarbazate imine derivative, was obtained from the condensation reaction of S-methyldithiocarbazate (SMDTC) and 5-bromoisatin. The essentially planar molecule exhibits a Z configuration, with the dithiocarbazate and 5-bromoisatin fragments located on the same sides of the C=N azomethine bond, which allows for the formation of an intramolecular N—H⋯Ob (b = bromoisatin) hydrogen bond generating an S(6) ring motif. In the crystal, adjacent molecules are linked by pairs of N—H⋯O hydrogen bonds, forming dimers characterized by an R22(8) loop motif. In the extended structure, molecules are linked into a three-dimensional network by C—H⋯S and C—H⋯Br hydrogen bonds, C—Br⋯S halogen bonds and aromatic π–π stacking. Full Article text
x Norfloxacinium nitrate By journals.iucr.org Published On :: 2024-08-30 In the title salt [systematic name: 4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium nitrate], C16H19FN3O3+·NO3−, proton transfer from nitric acid to the N atom of the piperazine ring of norfloxacin has occurred to form a molecular salt. In the extended structure, N—H⋯O hydrogen bonds link alternating cations and anions into [100] chains, which are reinforced by aromatic π–π stacking interactions between the quinoline moieties of the norfloxacinium cations. Full Article text
x Bis(2-carboxyquinolinium) hexachloridostannate(IV) dihydrate By journals.iucr.org Published On :: 2024-08-30 In the hydrated title salt, (C10H8NO2)2[SnCl6]·2H2O, the tin(IV) atom is located about a center of inversion. In the crystal structure, the organic cation, the octahedral inorganic anion and the water molecule of crystallization interact through O—H⋯O, N—H⋯O and O—H⋯Cl hydrogen bonds, supplemented by weak π–π stacking between neighboring cations, and C—Cl⋯π interactions. Full Article text
x Poly[tris(2-aminobutan-1-ol)copper(II) [hexakis-μ2-cyanido-κ12C:N-tetracopper(I)] bis(2-aminobutan-1-olato)aquacopper(II) monohydrate] By journals.iucr.org Published On :: 2024-08-30 The title structure, {[Cu(C4H11NO)3][Cu4(CN)6]·[Cu(C4H10NO)2(H2O)]·H2O}n, is made up of diperiodic honeycomb CuICN networks built from [Cu4(CN)6]2− units, together with two independent CuII complexes: six-coordinate [Cu(CH3CH2CH(NH2)CH2OH)3]2+ cations, and five-coordinate [Cu(CH3CH2CH(NH2)CH2O)2·H2O] neutral species. The two CuII complexes are not covalently bonded to the CuICN networks. Strong O—H⋯O hydrogen bonds link the CuII complexes into pairs and the pairs are hydrogen bonded into chains along the crystallographic b axis via the hydrate water molecule. In addition, O—H⋯(CN) and N—H⋯(CN) hydrogen bonds link the cations to the CuCN network. In the honeycomb polymeric moiety, all bridging cyanido ligands are disordered over two orientations, head-to-tail and tail-to-head, with occupancies for C and N atoms varying for each CN group. Full Article text
x Bis[2-(isoquinolin-1-yl)phenyl-κ2N,C1](2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline-κ2N,N')iridium(III) hexafluoridophosphate methanol monosolvate By journals.iucr.org Published On :: 2024-09-06 The title compound, [Ir(C15H10N)2(C19H12N4)]PF6·CH3OH, crystallizes in the C2/c space group with one monocationic iridium complex, one hexafluoridophosphate anion, and one methanol solvent molecule of crystallization in the asymmetric unit, all in general positions. The anion and solvent are linked to the iridium complex cation via hydrogen bonding. All bond lengths and angles fall into expected ranges compared to similar compounds. Full Article text
x (E)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one By journals.iucr.org Published On :: 2024-09-06 In the title compound, C26H22N2O3, the dihedral angle between the benzene and pyrazole rings of the chalcone unit is 88.3 (1)°. The pyrazole ring has two attached phenyl rings that form dihedral angles with the pyrazole ring of 22.6 (2) and 40.0 (1)°. In the crystal, pairwise C—H⋯O hydrogen bonds generate R22(20) inversion dimers. Full Article text
x Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate By journals.iucr.org Published On :: 2024-09-17 In the title compound, C21H27BF2N2O4, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules. Some optical properties are presented. Full Article text
x (1R,2S,4aR,6S,8R,8aS)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid By journals.iucr.org Published On :: 2024-09-17 The molecular structure of C18H28O4, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral P43212 space group with one molecule in the asymmetric unit. Full Article text
x Δ-Bis[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-κ2N,O1](1,10-phenanthroline-κ2N,N')ruthenium(III) hexafluoridophosphate By journals.iucr.org Published On :: 2024-09-17 The title compound, [Ru(C12H14NO2)2(C12H8N2)]PF6 crystallizes in the tetragonal Sohnke space group P41212. The two bidentate chiral salicyloxazoline ligands and the phenanthroline co-ligand coordinate to the central RuIII atom through N,O and N,N atom pairs to form bite angles of 89.76 (15) and 79.0 (2)°, respectively. The octahedral coordination of the bidentate ligands leads to a propeller-like shape, which induces metal-centered chirality onto the complex, with a right-handed (Δ) absolute configuration [the Flack parameter value is −0.003 (14)]. Both the complex cation and the disordered PF6− counter-anion are located on twofold rotation axes. Apart from Coulombic forces, the crystal cohesion is ensured by non-classical C—H⋯O and C—H⋯F interactions. Full Article text
x 4-Bromo-N,N'-diphenylbenzimidamide N'-oxide By journals.iucr.org Published On :: 2024-10-08 The title compound, C19H15BrN2O, crystallizes with two similar molecules in the asymmetric unit. The extended structure features dimers linked by pairs of N—H⋯O and C—H⋯O hydrogen bonds. The HNCNO moiety of the title compound shows delocalization over the N—C—N part, as evidenced by the similar C—N bond distances. Full Article text
x Methyl 2-[(Z)-5-methyl-2-oxoindolin-3-ylidene]hydrazinecarbodithioate By journals.iucr.org Published On :: 2024-10-08 The title dithiocarbazate imine, C11H11N3OS2, was obtained from the condensation reaction of S-methyldithiocarbazate (SMDTC) and 5-methylisatin. It shows a Z configuration about the imine C=N bond, which is associated with an intramolecular N—H⋯O hydrogen bond that closes an S(6) ring. In the crystal, inversion dimers linked by pairwise N—H⋯O hydrogen bonds generate R22(8) loops. The extended structure features C—H⋯S contacts as well as reciprocal carbonyl–carbonyl (C=O⋯C=O) interactions. Full Article text
x (Z)-N-(2,6-Diisopropylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide By journals.iucr.org Published On :: 2024-10-21 The molecular structure of the title compound, C20H26N2O2 reveals non-co-planarity between the central formamidine backbone and each of the outer methoxy- and i-propyl- substituted benzene rings with dihedral angles of 7.88 (15) and 81.17 (15)°, respectively, indicating significant twists in the molecule. In the crystal, intermolecular C—H⋯O interactions, forming an R34(30) graph set, occur within a two-dimensional layer that extends along the ac plane. Full Article text
x (Z)-N-(2,6-Dimethylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide methanol monosolvate By journals.iucr.org Published On :: 2024-10-21 In the title solvate, C16H18N2O2·CH4O, the dihedral angles between the formamidine backbone and the pendant 2-methoxyphenyl and 2,6-dimethylphenyl groups are 14.84 (11) and 81.61 (12)°, respectively. In the crystal, the components are linked by C—H⋯O, O—H⋯O and C—H⋯ π hydrogen bonds, generating a supramolecular chain that extends along the crystallographic a-axis direction. Full Article text
x 2-Chloro-N-(4-hydroxyphenyl)acetamide By journals.iucr.org Published On :: 2024-10-24 The title compound, C8H8ClNO2, is significantly distorted from planarity, with a twist angle between the planes through the hydroxybenzene and acetamide groups being 23.5 (2)°. This conformation is supported by intramolecular C—H⋯O and N—H⋯Cl contacts. In the crystal, N—H⋯O hydrogen-bonding contacts between acetamide groups and O—H⋯O contacts between hydroxyl groups form tapes propagating parallel to [103]. Full Article text
x 3aH,4H,5H,8H,9H,9aH-Cycloocta[d][1,3]dioxole-2-thione By journals.iucr.org Published On :: 2024-11-08 The thionocarbonate of trans-cyclooctenediol, C9H12O2S, crystallizes with a 9/1 disorder in the position of the R,R and S,S-enantiomers. As a result of trans-annulation, both rings adopt a twist conformation. Full Article text