Information card for entry 1502082

Structure parameters

• Formula: C22 H16 Br F2 N O2
• Calculated formula: C22 H16 Br F2 N O2
• SMILES: Brc1ccc(cc1)[C@@H](C(C(=O)c1ccccc1)(F)F)NC(=O)c1ccccc1
• Title of publication: Chiral phosphoric acid catalyzed enantioselective synthesis of β-amino-α,α-difluoro carbonyl compounds.
• Authors of publication: Kashikura, Wataru; Mori, Keiji; Akiyama, Takahiko
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1860 - 1863
• a: 10.065 ± 0.003 Å
• b: 5.1868 ± 0.0014 Å
• c: 18.275 ± 0.005 Å
• α: 90°
• β: 98.279 ± 0.003°
• γ: 90°
• Cell volume: 944.1 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0656
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No