Information card for entry 2015003

Structure parameters

• Chemical name: 5-(biphenyl-4-yl)-2-[2-(1-methylethylidene)hydrazino]-1,3,4-thiadiazol-3-ium chloride methanol solvate
• Formula: C18 H21 Cl N4 O S
• Calculated formula: C18 H21 Cl N4 O S
• SMILES: [Cl-].s1c(n[nH+]c1N\N=C(/C)C)c1ccc(cc1)c1ccccc1.OC
• Title of publication: Stereochemical basis for activity in thiadiazole anticonvulsants: 1-[5-(biphenyl-2-yl)-1,3,4-thiadiazol-2-yl]methanaminium chloride and two inactive analogues, 2-(biphenyl-4-yl)-5-[2-(1-methylethylidene)hydrazino]-1,3,4-thiadiazole and the methanol solvate of its hydrochloride salt
• Authors of publication: Camerman, Arthur; Hempel, Andrew; Mastropaolo, Donald; Camerman, Norman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o427 - o430
• a: 7.472 ± 0.003 Å
• b: 16.437 ± 0.004 Å
• c: 15.532 ± 0.002 Å
• α: 90°
• β: 101.41 ± 0.02°
• γ: 90°
• Cell volume: 1869.9 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1815
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2327
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes