Information card for entry 2230829

Structure parameters

• Chemical name: Ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methoxy-1<i>H</i>-indol-3-yl)propionate
• Formula: C14 H14 F3 N O4
• Calculated formula: C14 H14 F3 N O4
• SMILES: FC(F)(F)C(O)(c1c2c([nH]c1)ccc(OC)c2)C(=O)OCC
• Title of publication: Ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methoxy-1<i>H</i>-indol-3-yl)propionate
• Authors of publication: Kadirova, Zukhra; Tolipov, Samat; Fedorovskiy, Oleg; Bakhtiyar, Ibragimov; Parpiev, Nusrat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1619
• a: 9.6277 ± 0.0004 Å
• b: 15.976 ± 0.0006 Å
• c: 9.9738 ± 0.0004 Å
• α: 90°
• β: 109.314 ± 0.005°
• γ: 90°
• Cell volume: 1447.75 ± 0.11 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: 0.0505
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes