Information card for entry 4021010

Structure parameters

• Formula: C35 H28 O2
• Calculated formula: C35 H28 O2
• SMILES: O=C1[C@@H](c2ccccc2)C(c2ccccc2)=C2[C@@]1(c1ccccc1C(=C[C@@H](C2=O)C)c1ccccc1)C.O=C1[C@H](c2ccccc2)C(c2ccccc2)=C2[C@]1(c1ccccc1C(=C[C@H](C2=O)C)c1ccccc1)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: 10.267 ± 0.003 Å
• b: 7.706 ± 0.002 Å
• c: 32.75 ± 0.02 Å
• α: 90°
• β: 90.48 ± 0.04°
• γ: 90°
• Cell volume: 2590 ± 1 ų
• Cell temperature: 288.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No