Information card for entry 2220738

Structure parameters

• Chemical name: (<i>E</i>)-Methyl 3-(2-methyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)but-2-enoate
• Formula: C20 H19 N O4 S
• Calculated formula: C20 H19 N O4 S
• SMILES: c1(c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)C(=C\C(=O)OC)\C)C
• Title of publication: (<i>E</i>)-Methyl 3-(2-methyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)but-2-enoate
• Authors of publication: Kavitha, T.; Thenmozhi, M.; Gobi Rajeshwaran, G.; Mohanakrishnan, A. K.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o431
• a: 8.9498 ± 0.0003 Å
• b: 8.8427 ± 0.0002 Å
• c: 23.2836 ± 0.0007 Å
• α: 90°
• β: 97.085 ± 0.001°
• γ: 90°
• Cell volume: 1828.6 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes