Information card for entry 4026451

Structure parameters

• Formula: C27 H23 Cl O4
• Calculated formula: C27 H23 Cl O4
• SMILES: Clc1ccc([C@H](C(=C)C(=O)OC)[C@]2(C(=O)Oc3c2cc(cc3)CC)c2ccccc2)cc1
• Title of publication: Chiral Biscinchona Alkaloid Promoted Asymmetric Allylic Alkylation of 3-Substituted Benzofuran-2(3H)-ones with Morita-Baylis-Hillman Carbonates
• Authors of publication: Cong Liu; Bo-Xuan Tan; Jia-Lu Jin; Yue-Yan Zhang; Nan Dong; Xin Li; Jin-Pei Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5838 - 5845
• a: 10.3903 ± 0.0013 Å
• b: 18.681 ± 0.002 Å
• c: 23.4 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4542 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No