Information card for entry 2006137

Structure parameters

• Formula: C16 H22 O2
• Calculated formula: C16 H22 O2
• SMILES: [C@H]12C(=O)CC(CC3=CC(=O)C[C@@H]3[C@@H]1CCC2)(C)C.[C@@H]12C(=O)CC(CC3=CC(=O)C[C@H]3[C@H]1CCC2)(C)C
• Title of publication: 3-Acetonylbicyclo[6.3.0]undecane-2,6-dione, (I), 7-Acetonyl-4,4-dimethylbicyclo[6.3.0]undecane-2,6-dione, (II), 7,12-Dihydroxy-12-methyltetracyclo[8.2.1.0^1,5^.0^7,11^]tridecan-13-one Monohydrate, (III), and 8,8-Dimethyltricyclo[9.3.0.0^2,6^]tetradec-5-ene-4,10-dione, (IV)
• Authors of publication: Ohba, Shigeru; Umehara, Misao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 616 - 620
• a: 8.689 ± 0.002 Å
• b: 13.862 ± 0.002 Å
• c: 5.96 ± 0.001 Å
• α: 94.12 ± 0.01°
• β: 100.47 ± 0.01°
• γ: 107.7 ± 0.01°
• Cell volume: 666.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0406
• Goodness-of-fit parameter for significantly intense reflections: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No