Information card for entry 2006136

Structure parameters

• Chemical name: 1,13-dihydroxy-13-methyltetracyclo[9.3.0.0^2,6^]tetradec-2-ene-4,9-dione
• Formula: C14 H22 O4
• Calculated formula: C14 H22 O4
• SMILES: [C@]12(C[C@@H]3CCC[C@]43C(=O)[C@@H](CC1)[C@@H]2[C@@]4(C)O)O.O.[C@@]12(C[C@H]3CCC[C@@]43C(=O)[C@H](CC1)[C@H]2[C@]4(C)O)O.O
• 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: 8.115 ± 0.002 Å
• b: 17.959 ± 0.002 Å
• c: 9.034 ± 0.002 Å
• α: 90°
• β: 94.71 ± 0.02°
• γ: 90°
• Cell volume: 1312.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0538
• Goodness-of-fit parameter for significantly intense reflections: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No