Information card for entry 2204010

Structure parameters

• Chemical name: 3-(3,4-methylenedioxyphenyl)-1-phenyl-3-(p-toluenesulfonylamino)propan-1-one
• Formula: C23 H21 N O5 S
• Calculated formula: C23 H21 N O5 S
• SMILES: S(=O)(=O)(NC(c1cc2OCOc2cc1)CC(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: 3-(3,4-Methylenedioxyphenyl)-1-phenyl-3-(p-toluenesulfonylamino)propan-1-one
• Authors of publication: Yu, Zhifang; Gu, Xiuyan; Zhao, Bing; Li, Yan
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1357 - o1358
• a: 15.968 ± 0.005 Å
• b: 12.342 ± 0.004 Å
• c: 21.607 ± 0.007 Å
• α: 90°
• β: 105.682 ± 0.006°
• γ: 90°
• Cell volume: 4100 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.164
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No