Information card for entry 2015002

Structure parameters

• Chemical name: 2-(Biphenyl-4-yl)-5-[2-(1-methylethylidene)hydrazino]-1,3,4-thiadiazole
• Formula: C17 H16 N4 S
• Calculated formula: C17 H16 N4 S
• SMILES: CC(=NNc1nnc(s1)c1ccc(cc1)c1ccccc1)C
• 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: 7.988 ± 0.002 Å
• b: 14.15 ± 0.003 Å
• c: 14.545 ± 0.003 Å
• α: 74.77 ± 0.03°
• β: 89.6 ± 0.02°
• γ: 80.79 ± 0.02°
• Cell volume: 1564.8 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes