Information card for entry 7157895

Structure parameters

• Formula: C29 H29 N O3
• Calculated formula: C29 H29 N O3
• SMILES: N1[C@]([C@@H](/C=C/c2ccccc2)c2ccccc2)(CCC=1c1ccc(OC)cc1)C(=O)OCC
• Title of publication: Stereodivergent Pd/Cu catalysis: asymmetric alkylation of racemic symmetrical 1,3-diphenyl allyl acetates.
• Authors of publication: Zhao, Ling; Li, Guanlin; He, Rui; Liu, Penglin; Wang, Feijun; Huo, Xiaohong; Zhao, Min; Zhang, Wanbin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 1955 - 1959
• a: 11.768 ± 0.003 Å
• b: 8.713 ± 0.004 Å
• c: 12.22 ± 0.004 Å
• α: 90°
• β: 96.67 ± 0.02°
• γ: 90°
• Cell volume: 1244.5 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No