Information card for entry 4021011

Structure parameters

• Formula: ?
• Calculated formula: C30 H26 O2
• SMILES: O=C1[C@@H](c2ccccc2)[C@]2(C)[C@@H]3[C@@]1(C)c1ccccc1[C@]2(C=C(C)C3=O)c1ccccc1.O=C1[C@H](c2ccccc2)[C@@]2(C)[C@H]3[C@]1(C)c1ccccc1[C@@]2(C=C(C)C3=O)c1ccccc1
• Title of publication: Mechanism of Novel Consecutive Rearrangements of Cyclobutene-Fused Diphenylhomobenzoquinones Catalyzed by Lewis Acids
• Authors of publication: Takuya Koizumi; Eiko Mochizuki; Ken Kokubo; Takumi Oshima
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 4577 - 4585
• a: 10.81 ± 0.002 Å
• b: 12.26 ± 0.01 Å
• c: 8.886 ± 0.004 Å
• α: 102.52 ± 0.05°
• β: 102.51 ± 0.03°
• γ: 88.01 ± 0.04°
• Cell volume: 1122 ± 1 ų
• Cell temperature: 298 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 significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.052
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No