Information card for entry 4107245

Structure parameters

• Formula: C24 H27 Br O4
• Calculated formula: C24 H27 Br O4
• SMILES: [C@]1(C(=O)OC(C)(C)C)(c2ccccc2)[C@@H](C)[C@]1(C)COC(=O)c1ccc(Br)cc1
• Title of publication: Oxazaborolidinium Ion-Catalyzed Cyclopropanation of α-Substituted Acroleins: Enantioselective Synthesis of Cyclopropanes Bearing Two Chiral Quaternary Centers
• Authors of publication: Lizhu Gao; Geum-Sook Hwang; Do Hyun Ryu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20708 - 20711
• a: 6.1744 ± 0.0006 Å
• b: 14.0656 ± 0.0013 Å
• c: 13.3422 ± 0.0013 Å
• α: 90°
• β: 96.472 ± 0.002°
• γ: 90°
• Cell volume: 1151.34 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1934
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No