Information card for entry 2217997

Structure parameters

• Chemical name: Ethyl 2-(bromomethyl)-5-methoxy-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
• Formula: C19 H18 Br N O5 S
• Calculated formula: C19 H18 Br N O5 S
• SMILES: CCOC(=O)c1c2cc(OC)ccc2n(c1CBr)S(=O)(=O)c1ccccc1
• Title of publication: Ethyl 2-(bromomethyl)-5-methoxy-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
• Authors of publication: Chakkaravarthi, G.; Sureshbabu, Radhakrishnan; Mohanakrishnan, A. K.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o732
• a: 8.9988 ± 0.0003 Å
• b: 9.2343 ± 0.0002 Å
• c: 11.6068 ± 0.0003 Å
• α: 82.524 ± 0.001°
• β: 87.666 ± 0.002°
• γ: 84.942 ± 0.003°
• Cell volume: 952.16 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0723
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes