Information card for entry 2207821

Structure parameters

• Chemical name: (±)-2,3,3a,4,5,6-Hexahydro-7-methyl-1,12-dioxo-2,3a-propanophenalene
• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: O=C1[C@H]2C[C@]3(CCCc4c(ccc1c34)C)CCC2=O.O=C1[C@@H]2C[C@@]3(CCCc4c(ccc1c34)C)CCC2=O
• Title of publication: (±)-2,3,3a,4,5,6-Hexahydro-7-methyl-1,12-dioxo-2,3a-propanophenalene: a new four-ring carbocyclic system
• Authors of publication: Zewge, Daniel; Thompson, Hugh W.; Lalancette, Roger A.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o11 - o12
• a: 7.963 ± 0.001 Å
• b: 13.526 ± 0.002 Å
• c: 12.159 ± 0.002 Å
• α: 90°
• β: 96.24 ± 0.01°
• γ: 90°
• Cell volume: 1301.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.103
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes