Information card for entry 4029459

Structure parameters

• Formula: C18 H17 Cl O3
• Calculated formula: C18 H17 Cl O3
• SMILES: Clc1ccc([C@@H]2[C@H](O)c3c(c(OC)ccc3OC)C=C2)cc1
• Title of publication: Nickel-catalyzed asymmetric ring opening of oxabenzonorbornadienes with arylboronic acids.
• Authors of publication: Zeng, Zhongyi; Yang, Dingqiao; Long, Yuhua; Pan, Xuejing; Huang, Guobao; Zuo, Xiongjun; Zhou, Wen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5249 - 5257
• a: 4.878 ± 0.002 Å
• b: 16.418 ± 0.007 Å
• c: 19.847 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1589.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1562
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No