Information card for entry 4027864

Structure parameters

• Formula: C17 H12 Br F N2 O4
• Calculated formula: C17 H12 Br F N2 O4
• SMILES: c1ccccc1C1[C@](C(=O)ON=1)([C@H](CN(=O)=O)c1ccccc1Br)F
• Title of publication: Organocatalytic Asymmetric One-Pot Sequential Conjugate Addition/Dearomative Fluorination: Synthesis of Chiral Fluorinated Isoxazol-5(4H)-ones
• Authors of publication: Wen-Ting Meng; Yan Zheng; Jing Nie; Heng-Ying Xiong; Jun-An Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 559 - 567
• a: 7.5921 ± 0.0005 Å
• b: 12.0779 ± 0.0009 Å
• c: 18.0873 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0441
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No