Information card for entry 1513478

Structure parameters

• Formula: C13 H17 Br O3
• Calculated formula: C13 H17 Br O3
• SMILES: Brc1ccc(cc1)[C@@H](O)[C@H]1[C@H](O)[C@@H](O)CCC1.Brc1ccc(cc1)[C@H](O)[C@@H]1[C@@H](O)[C@H](O)CCC1
• Title of publication: Highly diastereoselective preparation of aldol products using new functionalized allylic aluminum reagents.
• Authors of publication: Shen, Zhi-Liang; Peng, Zhihua; Yang, Chun-Ming; Helberg, Julian; Mayer, Peter; Marek, Ilan; Knochel, Paul
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 956 - 959
• a: 7.7491 ± 0.0006 Å
• b: 32.258 ± 0.002 Å
• c: 10.4006 ± 0.0014 Å
• α: 90°
• β: 90.016 ± 0.008°
• γ: 90°
• Cell volume: 2599.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No