Information card for entry 2010051

Structure parameters

• Chemical name: cis-anti-cis-1-Acetoxytricyclo[7.3.0.0^2,7^]dodecan-8-one
• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: O=C1[C@H]2CCCC[C@H]2[C@@]2(OC(=O)C)[C@@H]1CCC2.O=C1[C@@H]2CCCC[C@@H]2[C@]2(OC(=O)C)[C@H]1CCC2
• Title of publication: Elucidation of the mechanism of transposition of tricyclo[<i>m</i>.<i>n</i>.0.0^2,<i>m^+1</i>]alka-2,3,<i>m</i>+2-triol derivatives: the stereochemistry of <i>cis</i>-<i>anti</i>-<i>cis</i>-1-acetoxytricyclo[7.3.0.0^2,7^]dodecan-8-one
• Authors of publication: Ianelli, Sandra; Nardelli, Mario; Belletti, Daniele; Brosse, Nicolas; Jamart-Grégoire, Brigitte; Caubère, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1482 - 1485
• a: 16.299 ± 0.003 Å
• b: 8.041 ± 0.001 Å
• c: 10.148 ± 0.002 Å
• α: 90°
• β: 106.56 ± 0.01°
• γ: 90°
• Cell volume: 1274.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.0847
• Goodness-of-fit parameter for all reflections: 0.735
• Goodness-of-fit parameter for significantly intense reflections: 1.034
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No