This study is an investigation into the crystal structure of the biologically active drug mol­ecule riluzole [RZ, 6-(tri­fluoro­meth­oxy)-1,3-benzo­thia­zol-2-amine], C8H5F3N2OS, and its derivative, the riluzolium chloride salt [RZHCl, 2-amino-6-(tri­fluoro­meth­oxy)-1,3-benzo­thia­zol-3-ium chloride], C8H6F3N2OS+·Cl−. In spite of repeated efforts to crystallize the drug, its crystal structure has not been reported to date, hence the current study provides a method for obtaining crystals of both riluzole and its corresponding salt, riluzolium hydro­chloride. The salt was obtained by grinding HCl with the drug and crystallizing the obtained solid from di­chloro­methane. The crystals of riluzole were obtained in the presence of l-glutamic acid and d-glutamic acid in separate experiments. In the crystal structure of RZHCl, the –OCF3 moiety is perpendicular to the mol­ecular plane containing the riluzolium ion, as can be seen by the torsion angle of 107.4 (3)°. In the case of riluzole, the torsion angles of the four different mol­ecules in the asymmetric unit show that in three cases the tri­fluoro­meth­oxy group is perpendicular to the riluzole mol­ecular plane and only in one mol­ecule does the –OCF3 group lie in the same mol­ecular plane. The crystal structure of riluzole primarily consists of strong N—H⋯N hydrogen bonds along with weak C—H⋯F, C—H⋯S, F⋯F, C⋯C and C⋯S inter­actions, while that of its salt is stabilized by strong [N—H]+⋯Cl− and weak C—H⋯Cl−, N—H⋯S, C—H⋯F, C⋯C, S⋯N and S⋯Cl− inter­actions.

In the title compound, C16H11Cl2N3O, the 4-meth­oxy-substituted benzene ring makes a dihedral angle of 41.86 (9)° with the benzene ring of the benzo­nitrile group. In the crystal, mol­ecules are linked into layers parallel to (020) by C—H⋯O contacts and face-to-face π–π stacking inter­actions [centroid–centroid distances = 3.9116 (14) and 3.9118 (14) Å] between symmetry-related aromatic rings along the a-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Cl⋯H/H⋯Cl (22.8%), H⋯H (21.4%), N⋯H/H⋯N (16.1%), C⋯H/H⋯C (14.7%) and C⋯C (9.1%) inter­actions.

In the title di­thio­glycoluril derivative, C19H20N4O3S2, there is a difference in the torsion angles between the thio­imidazole moiety and the meth­oxy­phenyl groups on either side of the mol­ecule [C—N—Car—Car = 116.9 (2) and −86.1 (3)°, respectively]. The N—C—N bond angle on one side of the di­thio­glycoluril moiety is slightly smaller compared to that on the opposite side, [110.9 (2)° cf. 112.0 (2)°], probably as a result of the steric effect of the methyl group. In the crystal, N—H⋯S hydrogen bonds link adjacent mol­ecules to form chains propagating along the c-axis direction. The chains are linked by C—H⋯S hydrogen bonds, forming layers parallel to the bc plane. The layers are then linked by C—H⋯π inter­actions, leading to the formation of a three-dimensional supra­molecular network. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the mol­ecular inter­actions in the crystal.

The benzo­pyran ring of the title com­pound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chloro­phenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H⋯O, O—H⋯N, C—H⋯O and C—H⋯Cl hydrogen bonds form inter- and intra­molecular inter­actions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO–LUMO energy levels. The mol­ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter­molecular inter­actions in the mol­ecule.

In the crystal structure of the title com­pound, [Ni(NCS)2(CH3CN)2(C12H9NO)2] or Ni(NCS)2(4-benzoyl­pyridine)2(aceto­nitrile)2, the NiII ions are octa­hedrally coordinated by the N atoms of two thio­cyanate anions, two 4-benzoyl­pyridine ligands and two aceto­nitrile mol­ecules into discrete com­plexes that are located on centres of inversion. In the crystal, the discrete com­plexes are linked by centrosymmetric pairs of weak C—H⋯S hydrogen bonds into chains. Thermogravimetric measurements prove that, upon heating, the title com­plex loses the two aceto­nitrile ligands and transforms into a new crystalline modification of the chain com­pound [Ni(NCS)2(4-benzoyl­pyridine)2], which is different from that of the corresponding CoII, NiII and CdII coordination polymers reported in the literature. IR spectroscopic investigations indicate the presence of bridging thio­cyanate anions but the powder pattern cannot be indexed and, therefore, this structure is unknown.

The polymeric title compound, [Cu2(C2H3N)2(C3H6S2)2](PF6)2, represents an example of a one-dimensional coordination polymer resulting from the reaction of [Cu(MeCN)4][PF6] with 1,3-di­thiol­ane. The cationic one-dimensional ribbon consists of two copper(I) centers each ligated by one aceto­nitrile mol­ecule and inter­connected through two bridging 1,3-di­thiol­ane ligands. One S-donor site of each ligand is κ1-bound to Cu, whereas the second S atom acts as a four-electron donor, bridging two Cu atoms in a κ4-bonding mode. The positive charge of each copper cation is compensated for by a hexa­fluorido­phosphate counter-ion. In the crystal, the polymer chains are linked by a series of C—H⋯F hydrogen bonds, forming a supra­molecular framework. The crystal studied was refined as a two-component twin.

The title compound, C7H3F5INS, a penta­fluoro­sulfanyl (SF5) containing arene, was synthesized from 4-(penta­fluoro­sulfan­yl)benzo­nitrile and lithium tetra­methyl­piperidide following a variation to the standard approach, which features simple and mild conditions that allow direct access to tri-substituted SF5 inter­mediates that have not been demonstrated using previous methods. The mol­ecule displays a planar geometry with the benzene ring in the same plane as its three substituents. It lies on a mirror plane perpendicular to [010] with the iodo, cyano, and the sulfur and axial fluorine atoms of the penta­fluoro­sulfanyl substituent in the plane of the mol­ecule. The equatorial F atoms have symmetry-related counterparts generated by the mirror plane. The penta­fluoro­sulfanyl group exhibits a staggered fashion relative to the ring and the two hydrogen atoms ortho to the substituent. S—F bond lengths of the penta­fluoro­sulfanyl group are unequal: the equatorial bond facing the iodo moiety has a longer distance [1.572 (3) Å] and wider angle compared to that facing the side of the mol­ecules with two hydrogen atoms [1.561 (4) Å]. As expected, the axial S—F bond is the longest [1.582 (5) Å]. In the crystal, in-plane C—H⋯F and N⋯I inter­actions as well as out-of-plane F⋯C inter­actions are observed. According to the Hirshfeld analysis, the principal inter­molecular contacts for the title compound are F⋯H (29.4%), F⋯I (15.8%), F⋯N (11.4%), F⋯F (6.0%), N⋯I (5.6%) and F⋯C (4.5%).

The sexa­dentate ligand 1,1,1-tris­[(salicyl­idene­amino)­meth­yl]ethane has been reported numerous times in its triply deprotonated form coordinated to transition metals and lanthanides, yet it has been rarely employed with main-group elements, including in substituted forms. Its structures with gallium and indium are reported as solvates, namely, ({[(2,2-bis­{[(2-oxido­benzyl­idene)amino-κ2N,O]meth­yl}prop­yl)imino]­meth­yl}phenololato-κ2N,O)gallium(III) pyridine monosolvate, [Ga(C26H24N3O3)]·C5H5N, the aceto­nitrile 0.75-solvate, [Ga(C26H24N3O3)]·0.75C2H3N, and ({[(2,2-bis­{[(2-oxido­benzyl­idene)amino-κ2N,O]meth­yl}prop­yl)imino]­meth­yl}phenololato-κ2N,O)indium(III) di­chloro­methane monosolvate, [In(C26H24N3O3)]·CH2Cl2. All three metal complexes are pseudo-octa­hedral and each structure contains multiple weak C—H⋯O and/or C—H⋯N inter­molecular hydrogen-bonding inter­actions. The syntheses and additional characterization in the forms of melting points, high-resolution mass spectra, infra-red (IR) spectra, and 1H and 13C NMR spectra are also reported.

The same device used to detect early warning signs of heart disease in humans will now benefit two male sub-adult gorillas at the Smithsonian’s National Zoo.

The post Heart disease study to benefit lowland gorillas at the National Zoo appeared first on Smithsonian Insider.

NASA's next Small Explorer (SMEX) mission to study the little-understood lower levels of the sun's atmosphere has been fully integrated and final testing is underway.

The post NASA’s IRIS spacecraft scheduled to launch in April appeared first on Smithsonian Insider.

With roughly 5,500 individuals remaining in the wild, the black rhino population is critically endangered. To help save these iconic African giants, at risk for […]

The post A Planet in Peril: Q&A with Suzan Murray of the Smithsonian Global Health Program appeared first on Smithsonian Insider.

The post Killer carnivores: Titanoboa vs. T-Rex — Premieres April 1 on Smithsonian Channel appeared first on Smithsonian Insider.

The post The Space Shuttle Discovery, mounted atop a 747 jet, is delivered to the Smithsonian on April 17, 2012 appeared first on Smithsonian Insider.

The post National Zoo gorillas participate in heart disease study appeared first on Smithsonian Insider.

Marine biologist Tuck Hines and a local Chesapeake crabber narrate the fall of the blue crab, and what may be the start of a recovery. […]

The post Blue crabs: Top predator in peril appeared first on Smithsonian Insider.

During the course of a year, a western gorilla in the Lossi Forest of Northern Congo stuffs its face with a profusion of fruit, including figs, […]

The post Gorillas Aren’t Tricked By a Faux Sugary Fruit Thanks to a Mutation appeared first on Smithsonian Insider.

On Earth Day weekend, the Smithsonian will convene the first Earth Optimism Summit, a three-day event featuring more than 150 scientists, thought leaders, philanthropists, conservationists […]

The post Smithsonian To Convene Earth Optimism Summit April 21–23 appeared first on Smithsonian Insider.

From April 28 to May 1 the National Academy of Sciences will hold its 155th annual meeting.

The first-ever Nobel Prize Summit, Our Planet, Our Future, will bring together Nobel Laureates and other world-renowned experts and leaders to advance new insights into global sustainable development and explore actions that need to be taken to ensure humanity’s future on a prosperous, stable, and resilient planet.

“Reports & Events” is a monthly tip sheet for the news media that highlights selected meetings of interest and reports from the National Academies of Sciences, Engineering, and Medicine.

A 1962 Thousand Oaks survey picture of H.L. Hall Water Well and Test Hole Drilling, and Aitken and Kidder Water Development, by Pat Allen. Water well drilling goes back a century in California, but records are scarce for public viewing.

Monday's news is nosy about your neighbor — and your neighbors' groundwater drilling.

• More great reporting from the Sacramento Bee on anachronistic problems of transparency in how we manage water in California. Even some well drillers now favor more transparency for groundwater "well logs":

In all other Western states, such records are accessible to whomever wants to see them – from university professors to civil engineers, real estate agents to the media. But in California, well logs are barred from public inspection by a 63-year-old law written to keep data gathered by well-drilling companies from falling into the hands of competitors. “The lack of information about well logs makes no sense, particularly as we are trying hard to manage a diminishing public trust resource,” said Jeffrey Mount, senior fellow at the Public Policy Institute of California, a nonpartisan think tank in San Francisco. “This is another one of those anachronistic statutes that does not belong in a modern water management system,” Mount said. (Sacramento Bee)

• Nearly 90 percent of the $700 million in "emergency drought relief" money authorized by the governor a few months ago is yet to be spent. But, as our public radio colleague Ben Adler reports, that's not necessarily as bad as it sounds. Grants take time. (Capital Public Radio)
• The secret new trend in water district conservation isn't cops, it's guys who make "water-wise house calls":

One out of every four households has a leak of some sort, usually something as simple as a loose toilet flapper, [water district spokeswoman] Figueroa said. "Leaks are common," she added. "Don't be embarrassed." (SJ Mercury News)

• The New York Times reports on how Californians are tracking their neighbors' usage deep into the drought. Ian Lovett explores Twitter-based shower-shaming (a phenomenon this blog noticed some months ago), ratting your neighbor out for violating restrictions and other guilt-based behavioral nudges. About our region, he writes:

Most homes in Southern California have already been outfitted with efficient shower heads, toilets and garden hoses, making it harder for residents to significantly reduce their water consumption than it was during the last severe drought a quarter-century ago. (NYT)

And how has your community been affected by the drought? Share your story with a photo on Twitter or Instagram. Tag it #mydrought. For more details on our photo project, click here.

This content is from Southern California Public Radio. View the original story at SCPR.org.

The Critical Investor discusses recent developments at the company that is exploring the Goliath Gold Project in Ontario.

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The most comprehensive glacier assessment yet reveals that glacier melt was responsible for 27mm of sea level rise between 1961 and 2016. Ice loss from glaciers is now the second biggest contributor to rising sea levels after warming water. If glaciers continue to melt at current rates, most — including many in central Asia, central Europe, western Canada and the USA — will vanish during the second half of this century.

The Deepwater Horizon accident raised concerns about the safety of deepwater drilling. From an analysis of risk assessments in the Norwegian Oil & Gas (O&G) Industry, a new study suggests that current safety approaches and indicators are limited and more extensive monitoring of drilling operations is needed to avoid events similar to Deepwater Horizon.

A recent overview and analysis shows that increasing amounts of gas drilling at Groningen, the largest gas field in Europe, led to a dramatic rise in regional earthquakes between 2001 and 2013. After a reduction in extraction was introduced by the Dutch Government, earthquake numbers started to fall. Statistical analysis reveals that if high extraction rates were resumed, about 35 earthquakes, with a magnitude (M) of over 1.5 on the Richter scale, might occur annually from the year 2021 onwards, including four with a damaging magnitude of over 2.5.

The carbon footprint of food waste should be taken into account alongside the the weight of food wasted, says a new study. The research examined three years of food waste data from six branches of a Swedish supermarket and calculated the waste’s carbon footprint. On the basis of their footprint, key products that could be targeted for waste reduction include beef mince, meatballs and cream, the results suggest.

India saw a 62 per cent decline in job hiring in the month of April, led by hotel/restaurant/travel/airlines industries that saw a massive -90 per cent less hiring activity that the same month last year.

Research has investigated whether the strictness of environmental legislation in different countries influences where industries choose to be located in Europe. Some evidence of the 'pollution haven' effect was found, but other factors determining industry location were often more influential.

While the coronavirus lockdown is set to be lifted to May 3, you can now buy mobile phones on Flipkart.

Reliance and Facebook know a friction-less payments service is key to successful online commerce — but so are mom and pop shops. JioMart and WhatsApp’s embryonic Mumbai service is intended to first get Indians accustomed to messaged transactions with local businesses known as kirana: the tiny neighborhood stores where most Indians buy daily essentials.

NPCI consecutively reported dismal figures for April 2020 for its UPI, IMPS, NETC and Bharat BillPay platforms – as AePS emerges as an outlier.

Zoom was the most downloaded non-game app worldwide for April 2020 with close to 131 million installs, a 60x growth from April 2019

The country saw a 22% jump in total number of attacks in the IoT segment during the quarter ended June, the report said.

Zoom was the most downloaded non-game app worldwide for April 2020 with close to 131 million installs, a 60x growth from April 2019

Land and soil are limited natural resources essential to all human life. One of the major environmental challenges facing Europe is an increasing demand for development, which threatens ecosystem services. This Future Brief focuses on how land and soil could be used efficiently to continue to provide these functions and services for generations to come.

For economic and political reasons, freight shipping has begun to utilise shorter routes across Arctic waters. This study assessed the costs, emissions and climate impact of trade using the Northern Sea Route between the Northern Pacific and Europe. It concludes that there are no overall climate benefits to using this route, even though it reduces voyage distance, due to the additional impact of emissions in the Arctic region.

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This file is in PDF format, requiring the Adobe Acrobat Reader to open.

This file is in PDF format, requiring the Adobe Acrobat Reader to open.

This file is in PDF format, requiring the Adobe Acrobat Reader to open.

This file is in PDF format, requiring the Adobe Acrobat Reader to open.

This file is in PDF format, requiring the Adobe Acrobat Reader to open.

This file is in PDF format, requiring the Adobe Acrobat Reader to open.

This file is in PDF format, requiring the Adobe Acrobat Reader to open.

The Permian Basin rig count fell by 27 from the previous week.

The deal doubles Intrepid's directional drilling capabilities in North America.

Neptune Energy announced Tuesday that its drilling campaign on the Fenja field offshore Norway is now underway.