Information card for entry 4020622

Structure parameters

• Formula: C30 H26 O2
• Calculated formula: C30 H26 O2
• SMILES: O=C1[C@H]([C@]2([C@]3(c4ccccc4[C@@]1([C@@H]2C(=O)C=C3C)C)c1ccccc1)C)c1ccccc1.O=C1[C@@H]([C@@]2([C@@]3(c4ccccc4[C@]1([C@H]2C(=O)C=C3C)C)c1ccccc1)C)c1ccccc1
• Title of publication: Site Selectivity Switch in Lewis Acid Catalysis. Mechanism and Kinetic Simulation of Skeletal Rearrangement of Cyclobutene-Fused Homoquinones
• Authors of publication: Ken Kokubo; Takuya Koizumi; Kenji Harada; Eiko Mochizuki; Takumi Oshima
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 7776 - 7779
• a: 15.503 ± 0.005 Å
• b: 8.505 ± 0.002 Å
• c: 16.954 ± 0.003 Å
• α: 90°
• β: 100.37 ± 0.02°
• γ: 90°
• Cell volume: 2198.97 ų
• Cell temperature: 288.2 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