Information card for entry 1556039

Structure parameters

• Formula: C16 H13 Br F3 N O3
• Calculated formula: C16 H13 Br F3 N O3
• SMILES: Brc1ccc(c(c1)C(=N\O)\C[C@@](C(F)(F)F)(c1ccccc1)O)O
• Title of publication: Organocatalytic Enantioselective Cross-Aldol Reaction of o-Hydroxyarylketones and Trifluoromethyl Ketones.
• Authors of publication: Wang, Pei; Li, Hong-Feng; Zhao, Jia-Zhen; Du, Zhi-Hong; Da, Chao-Shan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2634 - 2637
• a: 5.8132 ± 0.0014 Å
• b: 8.851 ± 0.002 Å
• c: 31.166 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1603.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0725
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No