Information card for entry 4118218

Structure parameters

• Formula: C11 H10 Cl F3 O2
• Calculated formula: C11 H10 Cl F3 O2
• SMILES: Clc1ccc(C(O)(C(F)(F)F)CC(=O)C)cc1
• Title of publication: Highly Enantioselective Organocatalytic Trifluoromethyl Carbinol Synthesis-A Caveat on Reaction Times and Product Isolation
• Authors of publication: Nongnaphat Duangdee; Wacharee Harnying; Giuseppe Rulli; Jörg-M. Neudörfl; Harald Gröger; Albrecht Berkessel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11196 - 11205
• a: 20.563 ± 0.0018 Å
• b: 5.9491 ± 0.0005 Å
• c: 19.7934 ± 0.0018 Å
• α: 90°
• β: 109.926 ± 0.003°
• γ: 90°
• Cell volume: 2276.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No