Information card for entry 2202242

Structure parameters

• Chemical name: 3-(1-Phenylsulfonyl-2-methylindol-3-ylcarbonyl)propanoic acid
• Formula: C19 H17 N O5 S
• Calculated formula: C19 H17 N O5 S
• SMILES: S(=O)(=O)(n1c(c(c2c1cccc2)C(=O)CCC(=O)O)C)c1ccccc1
• Title of publication: 3-(1-Phenylsulfonyl-2-methylindol-3-ylcarbonyl)propanoic acid
• Authors of publication: R. Krishna; P. G. Aravindan; M. Yogavel; D. Velmurugan; S. Shanmuga Sundara Raj; H.-K. Fun; P. C. Srinivasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o875 - o877
• a: 8.1825 ± 0.0002 Å
• b: 9.9758 ± 0.0001 Å
• c: 12.3121 ± 0.0001 Å
• α: 69.281 ± 0.001°
• β: 72.067 ± 0.001°
• γ: 70.878 ± 0.001°
• Cell volume: 866.92 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes