Information card for entry 2203482

Structure parameters

• Common name: indomethacin methyl ester
• Chemical name: Methyl [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-ylmethyl]acetate
• Formula: C20 H18 Cl N O4
• Calculated formula: C20 H18 Cl N O4
• SMILES: Clc1ccc(C(=O)n2c(C)c(CC(=O)OC)c3cc(OC)ccc23)cc1
• Title of publication: Indomethacin methyl ester
• Authors of publication: Trask, Andrew V.; Shan, Ning; Jones, William; Motherwell, W. D. Sam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o508 - o509
• a: 19.0206 ± 0.0005 Å
• b: 4.8326 ± 0.0001 Å
• c: 19.3092 ± 0.0008 Å
• α: 90°
• β: 97.739 ± 0.001°
• γ: 90°
• Cell volume: 1758.72 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes