Information card for entry 4025073

Structure parameters

• Formula: C27 H26 O4
• Calculated formula: C27 H26 O4
• SMILES: Oc1ccc(c2c1C[C@H]1C[C@@H]2c2c([C@@H]1C(=O)c1ccccc1)cc(OC)c(OC)c2)C.Oc1ccc(c2c1C[C@@H]1C[C@H]2c2c([C@H]1C(=O)c1ccccc1)cc(OC)c(OC)c2)C
• 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: 14.2746 ± 0.0013 Å
• b: 15.1428 ± 0.0015 Å
• c: 10.7242 ± 0.001 Å
• α: 90°
• β: 111.083 ± 0.002°
• γ: 90°
• Cell volume: 2162.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No