Information card for entry 4024417

Structure parameters

• Formula: C33 H32 O5
• Calculated formula: C33 H24 O5
• SMILES: O1C(=O)[C@@H]2[C@H](C1=O)CC(=C([C@@H]2c1ccccc1)C=C(c1ccccc1)c1ccccc1)C.O(C(=O)C)CC.O1C(=O)[C@H]2[C@@H](C1=O)CC(=C([C@H]2c1ccccc1)C=C(c1ccccc1)c1ccccc1)C.O(C(=O)C)CC
• Title of publication: Acid-Catalyzed Cascade Ring-Opening and Addition Reactions of Arylvinylcyclopropenes with α,β-Unsaturated Substrates, Scope and Limitations
• Authors of publication: Zhi-Bin Zhu; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2481 - 2485
• a: 16.4843 ± 0.0015 Å
• b: 9.9238 ± 0.0009 Å
• c: 16.6985 ± 0.0016 Å
• α: 90°
• β: 106.622 ± 0.002°
• γ: 90°
• Cell volume: 2617.5 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2676
• Weighted residual factors for all reflections included in the refinement: 0.29
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No