Information card for entry 2005384

Structure parameters

• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: O=C1[C@@]2([C@H]3C(=CC[C@@H]2C(=O)C(=C1)C(C)C)CCCC3)C.O=C1[C@]2([C@@H]3C(=CC[C@H]2C(=O)C(=C1)C(C)C)CCCC3)C
• Title of publication: Structures of the Diels‒Alder Reaction Products of Thymoquinone and 1-Vinylcyclohexene. III. 5-Isopropyl-2-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione, C~18~H~24~O~2~
• Authors of publication: Zukerman-Schpector, J.; Caracelli, I.; Silva, Jnr, F.; Brocksom, T. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2354 - 2356
• a: 8.707 ± 0.001 Å
• b: 12.106 ± 0.002 Å
• c: 14.704 ± 0.004 Å
• α: 92.03 ± 0.01°
• β: 91.55 ± 0.01°
• γ: 96.86 ± 0.01°
• Cell volume: 1537.1 ± 0.5 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2065
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1919
• Weighted residual factors for significantly intense reflections: 0.1273
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No