Information card for entry 7155122

Structure parameters

• Formula: C18 H16 Cl F3 N2 O3
• Calculated formula: C18 H16 Cl F3 N2 O3
• SMILES: Clc1cc2[C@](OC)(NC(=O)N(c2cc1)Cc1ccc(OC)cc1)C(F)(F)F
• Title of publication: Organocatalytic asymmetric addition of alcohols to cyclic trifluoromethyl ketimines: highly enantioselective synthesis of chiral N,O-ketals.
• Authors of publication: Zhou, Ding; Yu, Xueting; Zhang, Jian; Wang, Wei; Xie, Hexin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 6193 - 6196
• a: 9.4639 ± 0.0006 Å
• b: 18.9173 ± 0.0012 Å
• c: 12.0648 ± 0.0008 Å
• α: 90°
• β: 103.506 ± 0.001°
• γ: 90°
• Cell volume: 2100.2 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No