Information card for entry 1507717

Structure parameters

• Formula: C13 H13 Br O3
• Calculated formula: C13 H13 Br O3
• SMILES: Brc1ccc([C@@H]2OC(=O)C=C(OC)[C@@H]2C)cc1
• Title of publication: Highly Enantio- and Diastereoselective Vinylogous Aldol Reaction by LiCl-Assisted BINOL-Titanium Species.
• Authors of publication: Wang, Guowei; Wang, Baomin; Qi, Shuai; Zhao, Jinfeng; Zhou, Yuhan; Qu, Jingping
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2734 - 2737
• a: 8.3264 ± 0.0004 Å
• b: 9.6521 ± 0.0005 Å
• c: 15.9753 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1283.89 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0382
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No