Information card for entry 4107888

Structure parameters

• Formula: C15 H13 Br O3
• Calculated formula: C15 H13 Br O3
• SMILES: Brc1ccc([C@@H]([C@H]2OC(=O)C=C2)C(=C)C(=O)C)cc1
• Title of publication: Chiral Phosphine-Catalyzed Enantioselective Construction of γ-Butenolides Through Substitution of Morita-Baylis-Hillman Acetates with 2-Trimethylsilyloxy Furan
• Authors of publication: Ying-Qing Jiang; Yong-Ling Shi; Min Shi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7202 - 7203
• a: 9.2942 ± 0.0008 Å
• b: 9.2942 ± 0.0008 Å
• c: 16.1873 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No