Information card for entry 4118099

Structure parameters

• Formula: C21 H15 Br Cl2 O6
• Calculated formula: C21 H15 Br Cl2 O6
• SMILES: Clc1cc(Cl)ccc1[C@@H](C(=C)C(=O)OCC)[C@@]1(OC(=O)c2ccc(Br)cc12)C(=O)O
• Title of publication: Highly Enantioselective Regiodivergent Allylic Alkylations of MBH Carbonates with Phthalides
• Authors of publication: Fangrui Zhong; Jie Luo; Guo-Ying Chen; Xiaowei Dou; Yixin Lu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10222 - 10227
• a: 8.8539 ± 0.0011 Å
• b: 11.5917 ± 0.0014 Å
• c: 10.5166 ± 0.0012 Å
• α: 90°
• β: 103.077 ± 0.003°
• γ: 90°
• Cell volume: 1051.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No