Information card for entry 2006134

Structure parameters

• Chemical name: 3-acetonylbicyclo[6.3.0]undecane-2,6-dione
• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: [C@H]12C(=O)[C@@H](CCC(=O)C[C@@H]1CCC2)CC(=O)C.[C@@H]12C(=O)[C@H](CCC(=O)C[C@H]1CCC2)CC(=O)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: 10.267 ± 0.001 Å
• b: 8.505 ± 0.001 Å
• c: 14.996 ± 0.001 Å
• α: 90°
• β: 96.85 ± 0.01°
• γ: 90°
• Cell volume: 1300.1 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0529
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No