Information card for entry 2215840

Structure parameters

• Chemical name: Ethyl 2-acetamidomethyl-5-methoxy-1-(phenylsulfonyl)indole-3-carboxylate
• Formula: C21 H22 N2 O6 S
• Calculated formula: C21 H22 N2 O6 S
• SMILES: S(=O)(=O)(n1c(c(c2c1ccc(OC)c2)C(=O)OCC)CNC(=O)C)c1ccccc1
• Title of publication: Ethyl 2-acetamidomethyl-5-methoxy-1-(phenylsulfonyl)indole-3-carboxylate
• Authors of publication: Pon. Sathya Moorthy; M. Balasubramanian; V. Dhayalan; A. K. Mohanakrishnan; M. N. Ponnuswamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4223 - o4223
• a: 12.6551 ± 0.0005 Å
• b: 10.2166 ± 0.0003 Å
• c: 16.096 ± 0.0006 Å
• α: 90°
• β: 102.738 ± 0.002°
• γ: 90°
• Cell volume: 2029.87 ± 0.13 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: 0.0592
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes