Information card for entry 2009041

Structure parameters

• Common name: 7-Acetonyl-4-methylbicyclo[6.3.0]undecane-2,6-dione
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1[C@H]([C@@H]2CCC[C@H]2C(=O)C[C@H](C1)C)CC(=O)C.O=C1[C@@H]([C@H]2CCC[C@@H]2C(=O)C[C@@H](C1)C)CC(=O)C
• Title of publication: 4-Methylbicyclo[6.3.0]undecane-2,6-dione, (I), 7-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II), 7-acetonyl-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and 8-methyltricyclo[9.3.0.0^2,6^]tetradec-5-ene-4,10-dione, (IV)
• Authors of publication: Umehara, Misao; Hosomi, Hiroyuki; Ohba, Shigeru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1721 - 1725
• a: 7.874 ± 0.002 Å
• b: 21.134 ± 0.003 Å
• c: 9.22 ± 0.003 Å
• α: 90°
• β: 114 ± 0.02°
• γ: 90°
• Cell volume: 1401.6 ± 0.6 ų
• Cell temperature: 297 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: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No