Information card for entry 2207292

Structure parameters

• Chemical name: N-(1-Cyano-1-methylbutyl)-1,2,3-benzothiadiazole-7-carboxamide
• Formula: C13 H14 N4 O S
• Calculated formula: C13 H14 N4 O S
• SMILES: s1nnc2c1c(ccc2)C(=O)N[C@@](C#N)(CCC)C
• Title of publication: <i>N</i>-(1-Cyano-1-methylbutyl)-1,2,3-benzothiadiazole-7-carboxamide
• Authors of publication: Ying-Wei Ai; Feng-Li Liu; Zhi-Jin Fan; Hai-Bin Song; Kai-Sheng Nie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3891 - o3892
• a: 6.236 ± 0.002 Å
• b: 13.263 ± 0.004 Å
• c: 8.667 ± 0.003 Å
• α: 90°
• β: 110.74 ± 0.005°
• γ: 90°
• Cell volume: 670.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes