Information card for entry 4126175

Structure parameters

• Formula: C12 H13 Cl3 O
• Calculated formula: C12 H13 Cl3 O
• SMILES: Cl[C@H]([C@@H](Cl)[C@@H](Cl)C(=O)c1ccccc1)CC
• 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: 9.8618 ± 0.0004 Å
• b: 6.3632 ± 0.0002 Å
• c: 11.405 ± 0.0006 Å
• α: 90°
• β: 112.453 ± 0.005°
• γ: 90°
• Cell volume: 661.44 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No