Information card for entry 4118233

Structure parameters

• Formula: C9 H15 Br O2
• Calculated formula: C9 H15 Br O2
• SMILES: C1(=O)CC[C@@H]([C@H](C(C)(C)C)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: 6.3044 ± 0.0012 Å
• b: 9.775 ± 0.002 Å
• c: 16.431 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1012.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No