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Information card for entry 2011421
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| Coordinates | 2011421.cif |
|---|---|
| Structure factors | 2011421.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-oxocyclooctanecarboxylic acid |
|---|---|
| Formula | C9 H14 O3 |
| Calculated formula | C9 H14 O3 |
| SMILES | O=C1CCCC(CCC1)C(=O)O |
| Title of publication | 5-Oxocyclooctanecarboxylic acid: hydrogen-bonding pattern and conformational disorder in a medium-ring ε-keto acid |
| Authors of publication | Lalancette, Roger A.; Brunskill, Andrew P. J.; Thompson, Hugh W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 10 |
| Pages of publication | 1260 - 1262 |
| a | 6.7449 ± 0.0008 Å |
| b | 9.8755 ± 0.0013 Å |
| c | 13.878 ± 0.002 Å |
| α | 81.586 ± 0.01° |
| β | 86.189 ± 0.01° |
| γ | 88.519 ± 0.009° |
| Cell volume | 912.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
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