Information card for entry 2237558

Structure parameters

• Chemical name: Ethyl 5-methoxy-2-trifluoromethyl-1<i>H</i>-indole-3-carboxylate
• Formula: C13 H12 F3 N O3
• Calculated formula: C13 H12 F3 N O3
• SMILES: FC(F)(F)c1[nH]c2c(c1C(=O)OCC)cc(OC)cc2
• Title of publication: Ethyl 5-methoxy-2-trifluoromethyl-1<i>H</i>-indole-3-carboxylate
• Authors of publication: Crochet, Aurelien; Alimi, Isak; Bochet, Christian G.; Fromm, Katharina M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o339
• a: 13.9211 ± 0.0008 Å
• b: 8.6383 ± 0.0004 Å
• c: 21.5316 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2589.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes