Information card for entry 2210950

Structure parameters

• Chemical name: Ethyl 2-bromo-3-(1-phenylsulfonyl-1H-indol-3-yl)acrylate
• Formula: C19 H16 Br N O4 S
• Calculated formula: C19 H16 Br N O4 S
• SMILES: BrC(=C/c1cn(S(=O)(=O)c2ccccc2)c2c1cccc2)\C(=O)OCC
• Title of publication: Ethyl 2-bromo-3-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)acrylate
• Authors of publication: G. Senthil Kumar; K. Chinnakali; R. Balamurugan; A. K. Mohanakrishnan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4972 - o4974
• a: 9.4062 ± 0.0002 Å
• b: 10.3698 ± 0.0003 Å
• c: 11.2651 ± 0.0002 Å
• α: 114.231 ± 0.001°
• β: 114.06 ± 0.001°
• γ: 92.189 ± 0.001°
• Cell volume: 886.63 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes