Information card for entry 4118234

Structure parameters

• Formula: C7 H7 Br O2
• Calculated formula: C7 H7 Br O2
• SMILES: C1(=O)[C@@H]2[C@@H]([C@H](CC=C2)Br)O1
• Title of publication: Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds
• Authors of publication: Daniel H. Paull; Chao Fang; James R. Donald; Andrew D. Pansick; Stephen F. Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11128 - 11131
• a: 7.2049 ± 0.0012 Å
• b: 5.3099 ± 0.001 Å
• c: 9.434 ± 0.002 Å
• α: 90°
• β: 92.18 ± 0.004°
• γ: 90°
• Cell volume: 360.66 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No