Information card for entry 2205835

Structure parameters

• Chemical name: 3-(3,4-Methylenedioxyphenyl)-1-(2-furyl)-3-(p-toluenesulfonylamino) propan-1-one
• Formula: C21 H19 N O6 S
• Calculated formula: C21 H19 N O6 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)NC(c1ccc2c(c1)OCO2)CC(=O)c1ccco1
• Title of publication: 3-(3,4-Methylenedioxyphenyl)-1-(2-furyl)-3-(<i>p</i>-toluenesulfonylamino)propan-1-one
• Authors of publication: Yu, Zhifang; Liu, Yi; Gu, Xiuyan; Zhao, Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1333 - o1334
• a: 15.721 ± 0.004 Å
• b: 12.082 ± 0.003 Å
• c: 21.386 ± 0.006 Å
• α: 90°
• β: 104.346 ± 0.006°
• γ: 90°
• Cell volume: 3935.4 ± 1.8 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: 0.1314
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes