Information card for entry 4020519

Structure parameters

• Formula: C41 H34 O2
• Calculated formula: C41 H34 O2
• SMILES: O=C1[C@]2([C@]3(c4ccccc4)[C@@H]4[C@@]2(c2ccccc2)c2c([C@]1([C@H]3C(=O)[C@@H]4C)C)cccc2)c1ccccc1.c1ccccc1.O=C1[C@@]2([C@@]3(c4ccccc4)[C@H]4[C@]2(c2ccccc2)c2c([C@@]1([C@@H]3C(=O)[C@H]4C)C)cccc2)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: 9.0873 ± 0.0003 Å
• b: 35.735 ± 0.001 Å
• c: 9.6538 ± 0.0003 Å
• α: 90°
• β: 105.671 ± 0.001°
• γ: 90°
• Cell volume: 3018.4 ± 0.2 ų
• Cell temperature: 296.2 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