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Information card for entry 2005117
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Coordinates | 2005117.cif |
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Original IUCr paper | HTML |
Chemical name | (4aα, 8α, 8aα)-(+,-)-Octahydro-8-(4-bromobenzoate)-1 (2H)-naphthalenone |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/2005117.html
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