Information card for entry 2231847

Structure parameters

• Chemical name: 2-Methyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carbaldehyde
• Formula: C16 H13 N O3 S
• Calculated formula: C16 H13 N O3 S
• SMILES: c12ccccc1n(c(c2C=O)C)S(=O)(=O)c1ccccc1
• Title of publication: 2-Methyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carbaldehyde
• Authors of publication: Ramathilagam, C.; Saravanan, V.; Mohanakrishnan, A. K.; Umarani, P. R.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2614
• a: 11.6305 ± 0.0005 Å
• b: 8.4039 ± 0.0004 Å
• c: 14.3128 ± 0.0008 Å
• α: 90°
• β: 93.126 ± 0.001°
• γ: 90°
• Cell volume: 1396.87 ± 0.12 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: 0.0572
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1162
• 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