Information card for entry 8102769

Structure parameters

• Chemical name: N,N-dimethyl-2-sulfamoylnicotinamide
• Formula: C8 H11 N3 O3 S
• Calculated formula: C8 H11 N3 O3 S
• SMILES: S(=O)(=O)(c1ncccc1C(=O)N(C)C)N
• Title of publication: Crystal structure of N,N-dimethyl-2-sulfamoylnicotinamide, C8H11N3O3S
• Authors of publication: Yan-Jun Hou; Wen-Yi Chu; Jun Sui; Zhi-Zhong Sun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 509
• a: 7.8191 ± 0.001 Å
• b: 8.042 ± 0.001 Å
• c: 9.5511 ± 0.0012 Å
• α: 91.26 ± 0.001°
• β: 90.918 ± 0.001°
• γ: 112.659 ± 0.001°
• Cell volume: 553.9 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No