Information card for entry 2214557

Structure parameters

• Chemical name: Ethyl 2-bromomethyl-1-phenylsulfonyl-1H-indole-3-carboxylate
• Formula: C18 H16 Br N O4 S
• Calculated formula: C18 H16 Br N O4 S
• SMILES: c1(ccccc1)S(=O)(=O)n1c2ccccc2c(c1CBr)C(=O)OCC
• Title of publication: Ethyl 2-bromomethyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
• Authors of publication: G. Chakkaravarthi; N. Ramesh; A. K. Mohanakrishnan; V. Manivannan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3564 - o3564
• a: 8.1684 ± 0.0003 Å
• b: 9.4962 ± 0.0004 Å
• c: 23.0376 ± 0.0009 Å
• α: 90°
• β: 94.147 ± 0.001°
• γ: 90°
• Cell volume: 1782.32 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes