Information card for entry 7157894

Structure parameters

• Formula: C28 H26 Cl N O2
• Calculated formula: C28 H26 Cl N O2
• SMILES: Clc1ccc(C2=N[C@]([C@H](/C=C/c3ccccc3)c3ccccc3)(CC2)C(=O)OCC)cc1
• 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: 8.6212 ± 0.0009 Å
• b: 11.7654 ± 0.0012 Å
• c: 12.0329 ± 0.0012 Å
• α: 90°
• β: 100.743 ± 0.005°
• γ: 90°
• Cell volume: 1199.1 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No