Information card for entry 2009634

Structure parameters

• Chemical name: cis,anti,cis-1-acetoxy-7-hydroxytricyclo[7.3.0.0^2,7^]dodecan-8-one
• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: CC(=O)O[C@]12CCC[C@H]1C(=O)[C@]1([C@@H]2CCCC1)O.CC(=O)O[C@@]12CCC[C@@H]1C(=O)[C@@]1([C@H]2CCCC1)O
• Title of publication: Stereochemistry of transposition reactions involving polycyclic methylenecyclobutanol derivatives
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Brosse, N.; Jamart-Grégoire, B.; Caubère, P.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 569 - 574
• a: 10.769 ± 0.002 Å
• b: 15.185 ± 0.002 Å
• c: 15.849 ± 0.002 Å
• α: 90°
• β: 90.06 ± 0.01°
• γ: 90°
• Cell volume: 2591.7 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.1238
• Goodness-of-fit parameter for all reflections: 0.817
• Goodness-of-fit parameter for significantly intense reflections: 0.989
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No