Information card for entry 2210370

Structure parameters

• Chemical name: 4,5,6-trimethyl-2-((phenylsulfonyl)amino)pyrimidine
• Formula: C13 H15 N3 O2 S
• Calculated formula: C13 H15 N3 O2 S
• SMILES: S(=O)(=O)(Nc1nc(c(c(n1)C)C)C)c1ccccc1
• Title of publication: 4,5,6-Trimethyl-2-(phenylsulfonylamino)pyrimidine
• Authors of publication: Li, Gong-Chun; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4154 - o4155
• a: 7.7014 ± 0.0019 Å
• b: 8.831 ± 0.002 Å
• c: 10.849 ± 0.003 Å
• α: 83.894 ± 0.004°
• β: 70.965 ± 0.004°
• γ: 78.118 ± 0.004°
• Cell volume: 681.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes