Information card for entry 7104366

Structure parameters

• Common name: 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1H-indole-3-yl)ethanol
• Formula: C16 H11 Cl F3 N O
• Calculated formula: C16 H11 Cl F3 N O
• SMILES: Clc1ccc([C@@](O)(c2c3c(cccc3)[nH]c2)C(F)(F)F)cc1
• Title of publication: A perfect double role of CF3 groups in activating substrates and stabilizing adducts: the chiral Brønsted acid-catalyzed direct arylation of trifluoromethyl ketones.
• Authors of publication: Nie, Jing; Zhang, Guang-Wu; Wang, Lian; Fu, Aiping; Zheng, Yan; Ma, Jun-An
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 2356 - 2358
• a: 7.4634 ± 0.0015 Å
• b: 13.393 ± 0.003 Å
• c: 15.347 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1534 ± 0.5 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No