Information card for entry 4125981

Structure parameters

• Formula: C19 H18 Br Cl3 O2
• Calculated formula: C19 H18 Br Cl3 O2
• SMILES: Brc1ccc(C(=O)O[C@H](c2ccccc2)[C@H](Cl)[C@H](Cl)[C@@H](Cl)CC)cc1.Brc1ccc(C(=O)O[C@@H](c2ccccc2)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)CC)cc1
• Title of publication: Enantioselective Synthesis of anti-syn-Trihalides and anti-syn-anti-Tetrahalides via Asymmetric β-Elimination.
• Authors of publication: Tan, Yu; Luo, Shilong; Li, Dongmei; Zhang, Nan; Jia, Shiqi; Liu, Yidong; Qin, Wenling; Song, Choong Eui; Yan, Hailong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 18
• Pages of publication: 6431 - 6436
• a: 5.677 ± 0.0003 Å
• b: 12.775 ± 0.0005 Å
• c: 27.3695 ± 0.0016 Å
• α: 90°
• β: 94.076 ± 0.005°
• γ: 90°
• Cell volume: 1979.92 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No