Information card for entry 4021008

Structure parameters

• Formula: C27 H28 O2
• Calculated formula: C27 H28 O2
• SMILES: O[C@@]12[C@@]3(C)[C@@]4(c5ccccc5)c5ccccc5[C@@H]1[C@@](C(=O)[C@@H]34)(C)C(=C2CC)CC.O[C@]12[C@]3(C)[C@]4(c5ccccc5)c5ccccc5[C@H]1[C@](C(=O)[C@H]34)(C)C(=C2CC)CC
• 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: 13.085 ± 0.002 Å
• b: 8.907 ± 0.002 Å
• c: 18.254 ± 0.003 Å
• α: 90°
• β: 95.486 ± 0.005°
• γ: 90°
• Cell volume: 2117.9 ± 0.6 ų
• Cell temperature: 223.2 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No