Information card for entry 4020885

Structure parameters

• Formula: C11 H16 O
• Calculated formula: C11 H16 O
• SMILES: O[C@@]1(CCCC2=CCC=C[C@@H]12)C.O[C@]1(CCCC2=CCC=C[C@H]12)C
• Title of publication: Theoretical Study of Electroreductive Intramolecular Coupling of Nonconjugated Olefinic and Aromatic Ketones
• Authors of publication: Naoki Kise
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 2147 - 2152
• a: 21.31 ± 0.02 Å
• b: 9.721 ± 0.008 Å
• c: 8.755 ± 0.005 Å
• α: 89°
• β: 89°
• γ: 90°
• Cell volume: 1813.4 ± 0.2 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No