Information card for entry 7129059

Structure parameters

• Formula: C32 H22 Br2 O3
• Calculated formula: C32 H22 Br2 O3
• SMILES: Br[C@]1(C2=C(Br)c3c([C@@](OC)(O2)/C=C/c2c4c(ccc2)cccc4)cccc3)C(=O)C=Cc2c1cccc2
• Title of publication: Organocatalytic cascade reactions for multi-functionalized chiral cyclic ethers through vinylidene <i>ortho</i>-quinone methides.
• Authors of publication: Jia, Shiqi; Chang, Yu; Tian, Yuhong; Mao, Hui; Qin, Wenling; Wang, Pengfei; Yan, Hailong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 86
• Pages of publication: 11334 - 11337
• a: 7.8735 ± 0.0003 Å
• b: 13.6168 ± 0.0005 Å
• c: 24.1689 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2591.19 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No