Information card for entry 2201895

Structure parameters

• Chemical name: 2-Methoxy-4-acetamido-5-(3'-phenylthio indol-2-oyl)benzoic acid
• Formula: C25 H20 N2 O5 S
• Calculated formula: C25 H20 N2 O5 S
• SMILES: S(c1c([nH]c2c1cccc2)C(=O)c1cc(c(OC)cc1NC(=O)C)C(=O)O)c1ccccc1
• Title of publication: 4-Acetamido-2-methoxy-5-[3-(phenylsulfanyl)indole-2-carbonyl]benzoic acid
• Authors of publication: V. Rajakannan; S. Selvanayagam; M. Yogavel; L. Govindasamy; 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: 5
• Pages of publication: o718 - o720
• a: 10.8499 ± 0.0002 Å
• b: 10.5171 ± 0.0002 Å
• c: 19.0168 ± 0.0003 Å
• α: 90°
• β: 92.104 ± 0.001°
• γ: 90°
• Cell volume: 2168.53 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes