Information card for entry 7131755

Structure parameters

• Formula: C31 H36 Cl2 F N O4
• Calculated formula: C31 H36 Cl2 F N O4
• SMILES: ClCCl.Fc1cccc2[C@@H](N(OCc3ccccc3)C(=O)COc12)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Metal-free and enantioselective synthesis of 1,4-benzoxazepines from <i>para</i>-quinone methide derivatives and α-bromohydroxamates.
• Authors of publication: Qi, Suo-Suo; Luo, Xin; Sun, Xiao-Ping; Zhai, Jing-Jing; Chu, Ming-Ming; Chen, Jin; Wang, Yi-Feng; Xu, Dan-Qian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 10.1342 ± 0.0001 Å
• b: 10.9767 ± 0.0002 Å
• c: 27.3919 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3047.08 ± 0.08 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 6
• 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: 0.091
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No