Information card for entry 1555359

Structure parameters

• Formula: C19 H23 F2 N O3
• Calculated formula: C19 H23 F2 N O3
• SMILES: C=C(C)C[C@@](C(=O)[O-])(C(F)F)O.C[C@@H](c1cccc2ccccc12)[NH3+]
• Title of publication: Catalytic Asymmetric Synthesis of Tertiary Alcohols and Oxetenes Bearing a Difluoromethyl Group.
• Authors of publication: Aikawa, Kohsuke; Yoshida, Seiya; Kondo, Daisuke; Asai, Yuya; Mikami, Koichi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 5108 - 5111
• a: 12.3361 ± 0.0004 Å
• b: 6.0532 ± 0.0002 Å
• c: 13.2095 ± 0.0004 Å
• α: 90°
• β: 115.922 ± 0.002°
• γ: 90°
• Cell volume: 887.15 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No