Information card for entry 1508117

Structure parameters

• Formula: C20 H19 Br O2
• Calculated formula: C20 H19 Br O2
• SMILES: Brc1ccc(C(=O)O[C@@H]([C@]2(C=CCC2)C)c2ccccc2)cc1.Brc1ccc(C(=O)O[C@H]([C@@]2(C=CCC2)C)c2ccccc2)cc1
• Title of publication: Direct enantio-convergent transformation of racemic substrates without racemization or symmetrization.
• Authors of publication: Ito, Hajime; Kunii, Shun; Sawamura, Masaya
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 972 - 976
• a: 11.98 ± 0.006 Å
• b: 6.098 ± 0.003 Å
• c: 23.525 ± 0.01 Å
• α: 90°
• β: 93.43 ± 0.04°
• γ: 90°
• Cell volume: 1715.5 ± 1.4 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No