Information card for entry 2015001

Structure parameters

• Chemical name: 1-[5-(biphenyl-2-yl)-1,3,4-thiadiazol-2-yl]methanaminium chloride
• Formula: C15 H14 Cl N3 S
• Calculated formula: C15 H14 Cl N3 S
• SMILES: c1(c2c(cccc2)c2ccccc2)nnc(s1)C[NH3+].[Cl-]
• 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: 28.882 ± 0.006 Å
• b: 9.198 ± 0.002 Å
• c: 5.605 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1489 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes