Information card for entry 2008505

Structure parameters

• Chemical name: 3-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione
• Formula: C12 H17 Br O2
• Calculated formula: C12 H17 Br O2
• SMILES: Br[C@@H]1[C@H](CC(=O)C[C@@H]2CCC[C@H]2C1=O)C.Br[C@H]1[C@@H](CC(=O)C[C@H]2CCC[C@@H]2C1=O)C
• Title of publication: 3-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (I), 5-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II), 3,5-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and 1,7-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-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: 5
• Pages of publication: IUC9900040
• a: 10.994 ± 0.002 Å
• b: 6.718 ± 0.002 Å
• c: 16.824 ± 0.002 Å
• α: 90°
• β: 102.59 ± 0.01°
• γ: 90°
• Cell volume: 1212.7 ± 0.4 ų
• Cell temperature: 297 K
• Number of distinct elements: 4
• 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: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No