Information card for entry 4022614

Structure parameters

• Formula: C14 H15 Br O3
• Calculated formula: C14 H15 Br O3
• SMILES: Br[C@@H]1CCCC[C@H]1OC(=O)C(=O)c1ccccc1
• Title of publication: Single Enantiomer Epoxides by Bromomandelation of Prochiral Alkenes
• Authors of publication: Douglass F. Taber; Jiang-lin Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 431 - 434
• a: 7.794 ± 0.004 Å
• b: 10.842 ± 0.005 Å
• c: 8.651 ± 0.004 Å
• α: 90°
• β: 115.448 ± 0.007°
• γ: 90°
• Cell volume: 660.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No