Information card for entry 4021009

Structure parameters

• Formula: ?
• Calculated formula: C40 H28 O3
• SMILES: O[C@]12[C@H]3[C@@]4([C@]3(c3c([C@]1([C@@H](C4=O)C(=C2c1ccccc1)c1ccccc1)C)cccc3)c1ccccc1)C.O(C(C)(C)C)C.O[C@@]12[C@@H]3[C@]4([C@@]3(c3c([C@@]1([C@H](C4=O)C(=C2c1ccccc1)c1ccccc1)C)cccc3)c1ccccc1)C.O(C(C)(C)C)C
• 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: 30.28 ± 0.01 Å
• b: 9.475 ± 0.007 Å
• c: 11.233 ± 0.006 Å
• α: 90°
• β: 93.86 ± 0.04°
• γ: 90°
• Cell volume: 3215 ± 3 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.095
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No