Information card for entry 2006883

Structure parameters

• Chemical name: cis-anti-cis-tricyclo[6.4.0.0^2.7^]dodecane-3,9-dione
• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: O=C1CCC[C@H]2[C@@H]1[C@H]1[C@@H]2C(=O)CCC1
• Title of publication: <i>cis</i>-<i>anti</i>-<i>cis</i>-Tricyclo[6.4.0.0^2,7^]dodecane-3,12-dione and <i>cis</i>-<i>anti</i>-<i>cis</i>-Tricyclo[6.4.0.0^2,7^]dodecane-3,9-dione
• Authors of publication: Angela Taylor; Edmund J. Eisenbraun; Clinton E. Browne; Elizabeth M. Holt
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1963 - 1966
• a: 8.342 ± 0.003 Å
• b: 5.661 ± 0.003 Å
• c: 10.553 ± 0.004 Å
• α: 90°
• β: 93.23 ± 0.01°
• γ: 90°
• Cell volume: 497.6 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1063
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No