Information card for entry 4131658

Structure parameters

• Formula: C19 H21 O2
• Calculated formula: C19 H21 O2
• SMILES: O(C(=O)C(=C)[C@H](C1CCCCC1)C#C)Cc1ccccc1
• 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: 6.2723 ± 0.0001 Å
• b: 16.0553 ± 0.0003 Å
• c: 16.2734 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.79 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No