Information card for entry 7158835

Structure parameters

• Formula: C27 H22 Br Cl2 N O3
• Calculated formula: C27 H22 Br Cl2 N O3
• SMILES: Brc1ccc(N2C(=O)C(/C(=C(OC(=O)c3ccccc3)\c3ccccc3)C2)(CC(Cl)Cl)C)cc1
• Title of publication: The polychloromethylation/acyloxylation of 1,6-enynes with chloroalkanes and diacyl peroxides through dual-role designs
• Authors of publication: Zhang, Jun-Hao; Jiang, Li-Lin; Hu, Sen-Jie; Li, Jiao-Zhe; Yu, Xuan-Chi; Liu, Fa-Liang; Guan, Yu-Tao; Lei, Ke-Wei; Wei, Wen-Ting
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.3719 ± 0.0009 Å
• b: 11.052 ± 0.0009 Å
• c: 18.6624 ± 0.0014 Å
• α: 90°
• β: 103.575 ± 0.002°
• γ: 90°
• Cell volume: 2480.5 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No