Information card for entry 2005117

Structure parameters

• Chemical name: (4aα, 8α, 8aα)-(+,-)-Octahydro-8-(4-bromobenzoate)-1 (2H)-naphthalenone
• Formula: C17 H19 Br O3
• Calculated formula: C17 H19 Br O3
• SMILES: Brc1ccc(C(=O)O[C@@H]2CCC[C@H]3CCCC(=O)[C@@H]23)cc1.Brc1ccc(C(=O)O[C@H]2CCC[C@@H]3CCCC(=O)[C@H]23)cc1
• Title of publication: A <i>cis</i>-Fused Decalone and a Bicyclo[4.3.1]decanone Ring System
• Authors of publication: Abboud, K. A.; Xie, Y.; Enholm, E. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1829 - 1831
• a: 7.851 ± 0.001 Å
• b: 10.239 ± 0.002 Å
• c: 10.869 ± 0.002 Å
• α: 63.03 ± 0.01°
• β: 80.85 ± 0.01°
• γ: 85.97 ± 0.01°
• Cell volume: 768.8 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for all reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0476
• Goodness-of-fit parameter for significantly intense reflections: 1.41
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No