Information card for entry 4131657

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: c1(ccccc1)COC(=O)C(=C)[C@@H](C#C)[C@H]1COC(C)(C)O1
• Title of publication: Enantioconvergent Copper Catalysis: In Situ Generation of the Chiral Phosphorus Ylide and Its Wittig Reactions.
• Authors of publication: Zhang, Kai; Lu, Liang-Qiu; Yao, Sheng; Chen, Jia-Rong; Shi, De-Qing; Xiao, Wen-Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12847 - 12854
• a: 7.701 ± 0.0002 Å
• b: 5.6589 ± 0.0001 Å
• c: 18.674 ± 0.0004 Å
• α: 90°
• β: 92.703 ± 0.001°
• γ: 90°
• Cell volume: 812.89 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No