Information card for entry 4020516

Structure parameters

• Formula: C35 H28 O2
• Calculated formula: C35 H27 O2
• SMILES: O=C1[C@@H]2C(=C([C@@]2(C(=O)[C@]2(C(c3ccccc3)(c3ccccc3)[C@@H]12)C)C)c1ccccc1)c1ccccc1.O=C1[C@H]2C(=C([C@]2(C(=O)[C@@]2(C(c3ccccc3)(c3ccccc3)[C@H]12)C)C)c1ccccc1)c1ccccc1
• Title of publication: Acid-Catalyzed Transannular Cyclization of 3aH-Cyclopentene[8]annulene-1,4-(5H,9aH)-diones and Some Proposed Mechanisms
• Authors of publication: Takuya Koizumi; Kenji Harada; Haruyasu Asahara; Eiko Mochizuki; Ken Kokubo; Takumi Oshima
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8364 - 8371
• a: 27.38 ± 0.05 Å
• b: 8.847 ± 0.012 Å
• c: 22.82 ± 0.04 Å
• α: 90°
• β: 102.98 ± 0.03°
• γ: 90°
• Cell volume: 5386.9 ± 1.3 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No