Information card for entry 2208103

Structure parameters

• Chemical name: N-(1-Cyano-1-methylethyl)-1,2,3-benzothiadiazole-7-carboxamide
• Formula: C11 H10 N4 O S
• Calculated formula: C11 H10 N4 O S
• SMILES: s1nnc2c1c(ccc2)C(=O)NC(C)(C)C#N
• Title of publication: <i>N</i>-(1-Cyano-1-methylethyl)-1,2,3-benzothiadiazole-7-carboxamide
• Authors of publication: Zhao, Jian-Zhuang; Liu, Feng-Li; Song, Hai-Bin; Liu, Xiu-Feng; Fan, Zhi-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o630 - o631
• a: 8.996 ± 0.002 Å
• b: 21.63 ± 0.006 Å
• c: 6.16 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1198.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes