Information card for entry 2211165

Structure parameters

• Chemical name: Methyl 2-bromomethyl-1-phenylsulfonyl-1H-indole-3-carboxylate
• Formula: C17 H14 Br N O4 S
• Calculated formula: C17 H14 Br N O4 S
• SMILES: BrCc1n(S(=O)(=O)c2ccccc2)c2c(c1C(=O)OC)cccc2
• Title of publication: Methyl 2-bromomethyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
• Authors of publication: G. Senthil Kumar; K. Chinnakali; N. Ramesh; 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: o5155 - o5157
• a: 10.2224 ± 0.0001 Å
• b: 8.5086 ± 0.0001 Å
• c: 19.1733 ± 0.0003 Å
• α: 90°
• β: 91.445 ± 0.001°
• γ: 90°
• Cell volume: 1667.13 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes