Information card for entry 7129851

Structure parameters

• Formula: C31 H31 Br O2
• Calculated formula: C31 H31 Br O2
• SMILES: Brc1c(C2C3(Oc4c2c2c(cc4)cccc2)C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)cccc1
• Title of publication: Divergent oxidative dearomatization coupling reactions to construct polycyclic cyclohexadienones
• Authors of publication: Pu, Qian; Huo, Mingming; Liang, Guojuan; Bai, Lijuan; Chen, Genhui; Li, Hongjiao; Xiang, Peng; Zhou, Hui; Zhou, Jing
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.8373 ± 0.0004 Å
• b: 11.7899 ± 0.0003 Å
• c: 27.1076 ± 0.0007 Å
• α: 90°
• β: 105.181 ± 0.002°
• γ: 90°
• Cell volume: 5810.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No