Information card for entry 2211699

Structure parameters

• Chemical name: 4-Methyl-7-phenylsulfonamido-2H-1-benzopyran-2-one
• Formula: C16 H13 N O4 S
• Calculated formula: C16 H13 N O4 S
• SMILES: o1c(=O)cc(c2c1cc(NS(=O)(=O)c1ccccc1)cc2)C
• Title of publication: 4-Methyl-7-phenylsulfonamido-2<i>H</i>-1-benzopyran-2-one
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o135 - o137
• a: 8.04 ± 0.003 Å
• b: 8.193 ± 0.003 Å
• c: 11.656 ± 0.005 Å
• α: 83.246 ± 0.005°
• β: 85.316 ± 0.005°
• γ: 70.287 ± 0.004°
• Cell volume: 717.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1237
• 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