Information card for entry 2210070

Structure parameters

• Chemical name: N-(4,6-Dimethyl-2,3-dihydropyrimidin-2-ylidene)benzenesulfonamide
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• SMILES: S(=O)(=O)(N=C1N=C(C=C(N1)C)C)c1ccccc1
• Title of publication: <i>N</i>-(4,6-Dimethyl-2,3-dihydropyrimidin-2-ylidene)benzenesulfonamide
• Authors of publication: Gong-Chun Li; Feng-Ling Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4205 - o4206
• a: 8.6895 ± 0.001 Å
• b: 9.0539 ± 0.0011 Å
• c: 15.9006 ± 0.0018 Å
• α: 90°
• β: 90.888 ± 0.002°
• γ: 90°
• Cell volume: 1250.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes