Information card for entry 4020621

Structure parameters

• Formula: C30 H26 O2
• Calculated formula: C30 H26 O2
• SMILES: O[C@]12C(=C([C@H]3C(=O)[C@@H]4[C@@](c5c([C@@]13C)cccc5)(c1ccccc1)[C@]24C)C)c1ccccc1.O[C@@]12C(=C([C@@H]3C(=O)[C@H]4[C@](c5c([C@]13C)cccc5)(c1ccccc1)[C@@]24C)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: 12.74 ± 0.004 Å
• b: 13.449 ± 0.01 Å
• c: 14.248 ± 0.004 Å
• α: 90°
• β: 115.2 ± 0.02°
• γ: 90°
• Cell volume: 2209.02 ų
• Cell temperature: 288.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No