Information card for entry 2001399

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)CCCC3)C(C)C.O=C1[C@@]2([C@H]3C(=CC[C@@H]2C(=O)C(=C1)C)CCCC3)C(C)C
• Title of publication: Structures of the Diels–Alder reaction products of thymoquinone and 1-vinylcyclohexene. I. 2-Isopropyl-5-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione
• Authors of publication: Iulek, J.; Zukerman-Schpector, J.; Brocksom, T. J.; Silva, Jnr, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1657 - 1659
• a: 12.664 ± 0.001 Å
• b: 9.424 ± 0.001 Å
• c: 12.883 ± 0.001 Å
• α: 90°
• β: 107.53 ± 0.01°
• γ: 90°
• Cell volume: 1466.1 ± 0.2 ų
• Cell temperature: 291 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No