Information card for entry 4021798

Structure parameters

• Chemical name: 7-(4-Bromo-phenyl)-2-oxa-bicyclo[4.1.0]heptane- 7-carboxylic acid methyl ester
• Formula: C13 H13 Br O3
• Calculated formula: C13 H13 Br O3
• SMILES: Brc1ccc(cc1)[C@@]1([C@H]2[C@@H]1CCO2)C(=O)OC.Brc1ccc(cc1)[C@]1([C@@H]2[C@H]1CCO2)C(=O)OC
• Title of publication: Investigation into Factors Influencing Stereoselectivity in the Reactions of Heterocycles with Donor-Acceptor-Substituted Rhodium Carbenoids
• Authors of publication: Simon J. Hedley; Dominic L. Ventura; Paulina M. Dominiak; Cara L. Nygren; Huw M. L. Davies
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5349 - 5356
• a: 7.2726 ± 0.0002 Å
• b: 15.5701 ± 0.0005 Å
• c: 10.5727 ± 0.0003 Å
• α: 90°
• β: 102.539 ± 0.001°
• γ: 90°
• Cell volume: 1168.65 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0155
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No