Information card for entry 2009393

Structure parameters

• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: O=C1[C@H]2[C@@H]3C(=CC[C@]2(C(=O)C=C1C)C(C)C)CCCC3.O=C1[C@@H]2[C@H]3C(=CC[C@@]2(C(=O)C=C1C)C(C)C)CCCC3
• Title of publication: Structures of the Diels‒Alder reaction products of thymoquinone and 1-vinylcyclohexene. II. 7-Isopropyl-4-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione, C~18~H~24~O~2~
• Authors of publication: Iulek, J.; Zukerman-Schpector, J.; Brocksom, T.J.; Silva, F.Jr.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 85 - 86
• a: 14.629 ± 0.001 Å
• b: 9.791 ± 0.002 Å
• c: 11.139 ± 0.001 Å
• α: 90°
• β: 107.53 ± 0.01°
• γ: 90°
• Cell volume: 1521.4 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 2.34
• Diffraction radiation wavelength: 0.7073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No