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Information card for entry 2013066
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| Coordinates | 2013066.cif |
|---|---|
| Structure factors | 2013066.hkl |
| Original IUCr paper | HTML |
| Chemical name | trans-2-acetylcyclohexanecarboxylic acid |
|---|---|
| Formula | C9 H14 O3 |
| Calculated formula | C9 H14 O3 |
| Title of publication | <i>trans</i>-4-Acetylcyclohexanecarboxylic acid and (±)-<i>trans</i>-2-acetylcyclohexanecarboxylic acid: hydrogen-bonding patterns in two isomeric keto acids |
| Authors of publication | Newman, Jacob M.; Thompson, Hugh W.; Lalancette, Roger A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 12 |
| Pages of publication | o693 - o696 |
| a | 6.943 ± 0.002 Å |
| b | 10.489 ± 0.003 Å |
| c | 12.778 ± 0.004 Å |
| α | 90° |
| β | 101.47 ± 0.02° |
| γ | 90° |
| Cell volume | 912 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.107 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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