Information card for entry 4118219

Structure parameters

• Formula: C10 H10 F3 N O
• Calculated formula: C10 H10 F3 N O
• SMILES: FC(F)(F)C1(O)N(Cc2c1cccc2)C
• 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: 8.8952 ± 0.0009 Å
• b: 7.6628 ± 0.0005 Å
• c: 16.6493 ± 0.0016 Å
• α: 90°
• β: 117.473 ± 0.005°
• γ: 90°
• Cell volume: 1006.87 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No