Information card for entry 7105265

Structure parameters

• Formula: C21 H22 Br Cl O3
• Calculated formula: C21 H22 Br Cl O3
• SMILES: Brc1cc2C(=O)[C@](Cl)(CCc2cc1)C(=O)OC12CC3CC(C1)CC(C3)C2
• Title of publication: Highly enantioselective α-chlorination of cyclic β-ketoesters catalyzed by N,N′-Dioxide using NCS as the chlorine source
• Authors of publication: Cai, Yunfei; Wang, Wentao; Shen, Ke; Wang, Jun; Hu, Xiaolei; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 1250
• a: 6.9369 ± 0.0014 Å
• b: 7.2436 ± 0.0014 Å
• c: 36.835 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1850.9 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No