Information card for entry 7159008

Structure parameters

• Formula: C42 H50 O4
• Calculated formula: C42 H50 O4
• SMILES: c12ccccc1[C@@H]1C3([C@](c4c(cccc4)O1)(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O2)C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C.c12ccccc1[C@H]1C3([C@@](c4c(cccc4)O1)(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O2)C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C
• Title of publication: Facile construction of dibenzodioxo[3.3.1]nonanes bearing spirocyclohexadienones via domino [4 + 2] cycloaddition/C(sp3)–H oxidative dehydrogenation coupling reactions
• Authors of publication: Chen, Genhui; Li, Hongjiao; Liang, Guojuan; Pu, Qian; Bai, Lijuan; Zhang, Dexin; Ye, Ying; Li, Yong; Zhou, Jing; Zhou, Hui
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 15.9497 ± 0.0005 Å
• b: 13.0829 ± 0.0004 Å
• c: 17.7686 ± 0.0006 Å
• α: 90°
• β: 94.929 ± 0.003°
• γ: 90°
• Cell volume: 3694 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No