Information card for entry 2001337

Structure parameters

• Chemical name: 1,2-trans-1,10-cis-1-methoxycardonyl-8,14-dioxotricyclo[8.4.0.0^2,7^]tetradec- 6-ene
• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: C1(=O)CCC[C@H]2CC(=O)C3=CCCC[C@@H]3[C@@]12C(=O)OC.C1(=O)CCC[C@@H]2CC(=O)C3=CCCC[C@H]3[C@]12C(=O)OC
• Title of publication: Functionalized hydrocarbons with condensed ring skeletons. XIV. A dioxotricyclo[8.4.0.0^2,7^]tetradec-6-ene
• Authors of publication: Michel, A. G.; Drouin, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1828 - 1830
• a: 11.747 ± 0.004 Å
• b: 9.2937 ± 0.001 Å
• c: 12.983 ± 0.003 Å
• α: 90°
• β: 99.63 ± 0.019°
• γ: 90°
• Cell volume: 1397.4 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.03
• Goodness-of-fit parameter for significantly intense reflections: 1.85
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No