Information card for entry 1555885

Structure parameters

• Formula: C11 H13 Br O3
• Calculated formula: C11 H13 Br O3
• SMILES: Brc1ccc(cc1)[C@H]([C@H](C(=O)OC)C)O
• Title of publication: Sterically Hindered Chiral Ferrocenyl P,N,N-Ligands for Highly Diastereo-/Enantioselective Ir-Catalyzed Hydrogenation of α-Alkyl-β-ketoesters via Dynamic Kinetic Resolution.
• Authors of publication: Hou, Chuan-Jin; Hu, Xiang-Ping
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5592 - 5595
• a: 19.301 ± 0.004 Å
• b: 5.7434 ± 0.001 Å
• c: 12.35 ± 0.003 Å
• α: 90°
• β: 120.282 ± 0.004°
• γ: 90°
• Cell volume: 1182.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No