Information card for entry 4030877

Structure parameters

• Formula: C18 H15 Br O3
• Calculated formula: C18 H15 Br O3
• SMILES: c1(ccc(cc1)/C=C/[C@]1(C[C@@H](c2ccccc2)OC1=O)O)Br
• Title of publication: Ni-Catalyzed Highly Chemo-, Regio-, and Enantioselective Decarboxylative Aldol Reaction of β,γ-Unsaturated α-Ketoesters with β-Ketoacids.
• Authors of publication: Wei, Ai-Jia; Nie, Jing; Zheng, Yan; Ma, Jun-An
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3766 - 3776
• a: 5.83 ± 0.005 Å
• b: 8.288 ± 0.008 Å
• c: 16.725 ± 0.016 Å
• α: 90°
• β: 92.845 ± 0.009°
• γ: 90°
• Cell volume: 807.1 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No