Information card for entry 4025129

Structure parameters

• Formula: C25 H26 Br F O4
• Calculated formula: C25 H26 Br F O4
• SMILES: Brc1ccc(/C=C/[C@]2(O)[C@](F)([C@@H](CC(=O)C2)c2ccccc2)C(=O)OC(C)(C)C)cc1
• Title of publication: Enantioselective Synthesis of Functionalized Fluorinated Cyclohexenones via Robinson Annulation Catalyzed by Primary-Secondary Diamines
• Authors of publication: Hai-Feng Cui; Ying-Quan Yang; Zhuo Chai; Peng Li; Chang-Wu Zheng; Shi-Zheng Zhu; Gang Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 117 - 122
• a: 8.7647 ± 0.0015 Å
• b: 7.3008 ± 0.0013 Å
• c: 18.426 ± 0.003 Å
• α: 90°
• β: 90.673 ± 0.003°
• γ: 90°
• Cell volume: 1179 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1823
• 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