Information card for entry 7156585

Structure parameters

• Formula: C31 H33 Br O5
• Calculated formula: C31 H33 Br O5
• Title of publication: Catalyst-free [4 + 2] cyclization of para-quinone methide derivatives with homophthalic anhydrides.
• Authors of publication: Zhou, Jia-Yu; Ma, Chun; Zhang, Yi-Zhu; Wu, Qiong; Shi, Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 9382 - 9389
• a: 10.1745 ± 0.0011 Å
• b: 11.3873 ± 0.0013 Å
• c: 12.287 ± 0.0014 Å
• α: 85.634 ± 0.002°
• β: 82.125 ± 0.002°
• γ: 86.327 ± 0.002°
• Cell volume: 1404 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No