Information card for entry 4021014

Structure parameters

• Formula: C27 H28 O2
• Calculated formula: C27 H28 O2
• SMILES: O=C1C(=C[C@@]2(c3ccccc3)[C@H]3[C@@H]1[C@@](C(=O)[C@H]3CCCC)(C)c1c2cccc1)C.O=C1C(=C[C@]2(c3ccccc3)[C@@H]3[C@H]1[C@](C(=O)[C@@H]3CCCC)(C)c1c2cccc1)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: 37.811 ± 0.003 Å
• b: 37.811 ± 0.003 Å
• c: 8.1627 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10106.4 ± 1.3 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No