Information card for entry 7155851

Structure parameters

• Formula: C29 H23 Cl N2 O2
• Calculated formula: C29 H23 Cl N2 O2
• SMILES: Clc1ccc([C@@H]2N(N3[C@@H](Oc4ccccc24)c2c(CC3)cccc2)C(=O)c2ccccc2)cc1.Clc1ccc([C@H]2N(N3[C@H](Oc4ccccc24)c2c(CC3)cccc2)C(=O)c2ccccc2)cc1
• Title of publication: Base-Mediated Diastereoselective [4+3] Annulation of in situ Generated ortho-Quinone Methides with C,N-Cyclic Azomethine Imines
• Authors of publication: Xu, Jianfeng; Yuan, Shiru; Peng, Jingyi; Miao, Maozhong; Chen, Zhengkai; Ren, Hongjun
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.8691 ± 0.0009 Å
• b: 11.1836 ± 0.0009 Å
• c: 12.6245 ± 0.0012 Å
• α: 92.638 ± 0.007°
• β: 99.87 ± 0.008°
• γ: 105.055 ± 0.008°
• Cell volume: 1185.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No