Information card for entry 4025071

Structure parameters

• Formula: C33 H30 O3
• Calculated formula: C33 H30 O3
• SMILES: O=C([C@@H]1c2c(cc(OC)c(OC)c2)[C@@H](C[C@H]1c1ccccc1)/C=C/c1ccccc1)c1ccccc1.O=C([C@H]1c2c(cc(OC)c(OC)c2)[C@H](C[C@@H]1c1ccccc1)/C=C/c1ccccc1)c1ccccc1
• Title of publication: Construction of Multiring Frameworks by Metal-Free Cascade Reactions of Stable Isochromenylium Tetrafluoroborate
• Authors of publication: Zhi-Long Hu; Wen-Jian Qian; Sheng Wang; Shaozhong Wang; Zhu-Jun Yao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8787 - 8793
• a: 9.7878 ± 0.0014 Å
• b: 11.0201 ± 0.0015 Å
• c: 12.8268 ± 0.0017 Å
• α: 78.217 ± 0.003°
• β: 77.396 ± 0.003°
• γ: 75.968 ± 0.002°
• Cell volume: 1293.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No