1,198 research outputs found

    4,5-bis(benzoylsulfanyl)-1,3-dithiol-2-one

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    A kryptoracemic salt: 2-{[2,8-bis(trifluoromethyl)quinolin-4yl](hydroxy)methyl}piperidin-1-ium (+)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

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    The asymmetric unit of the title salt, C17H17F6N2O+·C10H8F3O3-, comprises two piperidin-1-ium cations and two carboxyl­ate anions. The cations, each having an L-shaped conformation owing to the near orthogonal relationship between the quinolinyl and piperidin-1-ium residues, are pseudo-enanti­omeric. The anions have the same absolute configuration but differ in the relative orientations of the carboxyl­ate, meth­oxy and benzene groups. Arguably, the most prominent difference between the anions occurs about the Cq-Om bond as seen in the Cc-Cq-Om-Cm torsion angles of -176.1 (3) and -67.1 (4)°, respectively (q = quaternary, m = meth­oxy and c = carboxyl­ate). The presence of Oh-H...Oc and Np-H...Oc hydrogen bonds leads to the formation of a supra­molecular chain along the a axis (h = hy­droxy and p = piperidin-1-ium); weak intra­molecular Np-H...Oh hydrogen bonds are also noted. Chains are connected into a three-dimensional architecture by C-H...F inter­actions. Based on a literature survey, related mol­ecules/cations adopt a uniform conformation in the solid state based on the letter L

    Racemic mefloquinium chlorodifluoroacetate: Crystal structure and Hirshfeld surface analysis

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    In the racemic title molecular salt, C17H17F6N2O+.C2ClF2O3 -(systematic name:2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium chlorodifluoroacetate), the cation, which is protonated at the piperidine N atom, has the shape of the letter, L, with the piperidin-1-ium group being approximately orthogonal to the quinolinyl residue [the Cq—Cm—Cm–Na (q = quinolinyl; m = methine; a = ammonium) torsion angle is 177.79 (18)⁰]. An intramolecular, charge-assisted ammonium-N—H...O(hydroxyl) hydrogen bond ensures the hydroxy-O and ammonium-N atoms lie to the same side of the molecule [Oh—Cm—Cm—Na (h = hydroxyl) = -59.7 (2)⁰]. In the crystal, charge-assisted hydroxyl-O—H...O-(carboxylate) and ammonium-N+—H...O-(carboxylate) hydrogen bonds generate a supramolecular chain along [010]; the chain is consolidated by C—H...O interactions. Links between chains to form supramolecular layers are of the type C—Cl...π(quinolinyl-C6) and the layers thus formed stack along the a-axis direction without directional interactions between them. The analysis of the calculated Hirshfeld surface points to the dominance of F...H contacts to the surface (40.8%) with significant contributions from F...F (10.5%) and C...F (7.0%) contacts

    1-(4-Methyl­phen­yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro­benzene­sulfonate

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    In the title mol­ecule, C22H17N3O5S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supra­molecular layers in the bc plane are formed in the crystal via C—H⋯O and π–π inter­actions involving the sulfonamide benzene ring inter­acting with the N- and C-bound benzene rings [centroid–centroid distances = 3.790 (2) and 3.730 (2) Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%

    (Dimethyl sulfoxide-κO)di­phenyl­(3-thioxo-3H-1,2-dithiole-4,5-dithiol­ato-κ2 S 4,S 5)tin(IV)

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    The Sn atom in the title compound, [Sn(C6H5)2(C3S5)(C2H6OS)], exists within a distorted trigonal-bipyramidal geometry defined by two S atoms of the 1,2-dithiole-3-thione-4,5-dithiol­ate dianion, two ipso-C atoms from the phenyl groups, and the O atom of the dimethyl sulfoxide mol­ecule. In this description, one of the S atoms and the O occupy axial positions. In the crystal, centrosymmetrically related mol­ecules associate via pairs of C—H⋯S contacts, forming dimeric aggregates

    Bis[1-(isopropyl­ideneamino)guanidinium] bis­(3-nitro­benzoate) monohydrate

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    The asymmetric unit of the title salt hydrate, 2C4H11N4 +·2C7H4NO4 −·H2O, comprises two independent 1-(isopropyl­ideneamino)guanidinium cations, two independent 3-nitro­benzoate anions and a water mol­ecule of crystallization. There are minimal geometric differences between the two planar [maximum deviations 0.061 (2) and 0.088 (2) Å] cations, and between the two almost planar anions [C–C–C–O and C–C–N–O torsion angles of 0.3 (3) and 11.1 (4) °, respectively in the first anion and −173.7 (2) and −0.1 (4), respectively in the second anion]. Extensive O—H⋯O and N—H⋯O hydrogen bonding between all components of the structure leads to the formation of a two-dimensional array with an undulating topology in the bc plane

    (2-Carbamoylethyl-κ2 C 1,O)triiodidotin(IV)

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    Two independent but virtually identical mol­ecules comprise the asymmetric unit of the title compound, [Sn(C3H6NO)I3]. The CI3O coordination geometry around the SnIV atom is defined by a chelating carbamoylethyl ligand (C 1,O-bidentate) and three I atoms, and is based on a distorted trigonal bipyramid with the carbonyl O atom occupying a position trans to one of the I atoms which forms the longer of the Sn—I bonds. The independent mol­ecules are linked via N—H⋯O hydrogen bonds, which leads to the formation on an eight-membered amide {⋯HNCO}2 synthon. N—H⋯I hydrogen-bonding inter­actions are also present between neighbouring mol­ecules

    Bis(2-ethoxy­carbonyl­ethyl-κ2 C 1,O)(2-thioxo-1,3-dithiole-4,5-dithiol­ato-κ2 S 4,S 5)tin(IV)

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    In the title compound, [Sn(C5H9O2)2(C3S5)], the immediate environment around the Sn centre is defined by two S and two C atoms that define an approximately tetra­hedral geometry. The close approach of the pendant carbonyl O atoms [Sn—O = 2.577 (3) and 2.573 (3) Å] increases the coordination number to six. Supra­molecular chains are formed along the a axis in the crystal structure owing to the presence of C—H⋯O contacts
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