Information card for entry 7115450

Structure parameters

• Formula: C15 H12 Br F N2 O4
• Calculated formula: C15 H12 Br F N2 O4
• SMILES: Brc1ccc([C@H]([C@@](F)(N(=O)=O)c2ccccc2)CN(=O)=O)cc1
• Title of publication: Asymmetric Michael addition of alpha-fluoro-alpha-nitroalkanes to nitroolefins: facile preparation of fluorinated amines and tetrahydropyrimidines
• Authors of publication: Jacek Kwiatkowski; Yixin Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9313
• a: 5.6907 ± 0.0011 Å
• b: 7.4227 ± 0.0014 Å
• c: 9.3653 ± 0.0018 Å
• α: 108.137 ± 0.003°
• β: 100.781 ± 0.003°
• γ: 90.415 ± 0.003°
• Cell volume: 368.39 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No