Information card for entry 4103789

Structure parameters

• Formula: C18 H27 Br O4
• Calculated formula: C18 H27 Br O4
• SMILES: Br[C@@H]1[C@H]([C@H](CC)OC(=O)[C@]23CC[C@@](C(=O)O3)(C2(C)C)C)C1(C)C
• Title of publication: Highly Enantio- and Diastereoselective One-Pot Methods for the Synthesis of Halocyclopropyl Alcohols
• Authors of publication: Hun Young Kim; Luca Salvi; Patrick J. Carroll; Patrick J. Walsh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 954 - 962
• a: 6.0476 ± 0.0005 Å
• b: 15.2453 ± 0.0012 Å
• c: 20.0851 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.8 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0401
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No