Information card for entry 2218453

Structure parameters

• Chemical name: Ethyl 2-[(<i>N</i>-methoxy-<i>N</i>-methylcarbamoyl)methyl]-1-(phenylsulfonyl)- 1<i>H</i>-indole-3-carboxylate
• Formula: C21 H22 N2 O6 S
• Calculated formula: C21 H22 N2 O6 S
• SMILES: CCOC(=O)c1c2ccccc2n(c1CC(=O)N(OC)C)S(=O)(=O)c1ccccc1
• Title of publication: Ethyl 2-[(<i>N</i>-methoxy-<i>N</i>-methylcarbamoyl)methyl]-1-(phenylsulfonyl)-1<i>H</i>-indole-3-carboxylate
• Authors of publication: Chakkaravarthi, G.; Dhayalan, V.; Mohanakrishnan, A. K.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1139
• a: 8.5827 ± 0.0003 Å
• b: 11.0783 ± 0.0005 Å
• c: 21.7433 ± 0.0008 Å
• α: 90°
• β: 97.091 ± 0.002°
• γ: 90°
• Cell volume: 2051.58 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1228
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes