Information card for entry 4105639

Structure parameters

• Formula: C31 H26 Cl2 O4
• Calculated formula: C31 H26 Cl2 O4
• SMILES: Clc1c(Cl)cc(cc1)[C@@]1(C(=O)Oc2cc3ccccc3c3ccccc23)CC(=CC1)C(=O)OC(C)(C)C
• Title of publication: Enantioselective [3 + 2] Cycloaddition of Allenes to Acrylates Catalyzed by Dipeptide-Derived Phosphines: Facile Creation of Functionalized Cyclopentenes Containing Quaternary Stereogenic Centers
• Authors of publication: Xiaoyu Han; Youqing Wang; Fangrui Zhong; Yixin Lu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1726 - 1729
• a: 8.3201 ± 0.0004 Å
• b: 15.3584 ± 0.0007 Å
• c: 20.827 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2661.3 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.1294
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1576
• 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