Information card for entry 1557322

Structure parameters

• Common name: 6-Bromo-1,4,4,7,7-pentamethylbicyclo[3.3.0]octan-3-one
• Formula: C13 H21 Br O
• Calculated formula: C13 Br O
• SMILES: Br[C@H]1[C@H]2[C@](CC(=O)C2(C)C)(CC1(C)C)C.Br[C@@H]1[C@@H]2[C@@](CC(=O)C2(C)C)(CC1(C)C)C
• Title of publication: A Facile Formation of the Tricyclo[3.3.0.0(2,4)]octane Ring System
• Authors of publication: Stenstrom, Yngve; Romming, Christian; Skattebol, Lars
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 1134 - 1137
• a: 12.3752 ± 0.0004 Å
• b: 14.4445 ± 0.0004 Å
• c: 15.3662 ± 0.0005 Å
• α: 90°
• β: 106.15 ± 0.01°
• γ: 90°
• Cell volume: 2638.37 ± 0.19 ų
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No