Information card for entry 4121187

Structure parameters

• Formula: C19 H21 Br O2
• Calculated formula: C19 H21 Br O2
• SMILES: Brc1ccc([C@H](C=C)[C@@](CO)([C@H](O)c2ccccc2)C)cc1
• Title of publication: Enantio-, Diastereo-, and Regioselective Iridium-Catalyzed Asymmetric Allylic Alkylation of Acyclic β-Ketoesters
• Authors of publication: Wen-Bo Liu; Corey M. Reeves; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17298 - 17301
• a: 11.871 ± 0.003 Å
• b: 13.179 ± 0.003 Å
• c: 21.761 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3404.5 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0967
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes