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Information card for entry 2009115
Preview
| Coordinates | 2009115.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (±)-endo3-Benzoylbicyclo[2.2.1]heptane-endo2-carboxylic acid |
|---|---|
| Formula | C15 H16 O3 |
| Calculated formula | C15 H16 O3 |
| SMILES | O=C([C@H]1[C@H]([C@H]2CC[C@@H]1C2)C(=O)O)c1ccccc1.O=C([C@@H]1[C@@H]([C@@H]2CC[C@H]1C2)C(=O)O)c1ccccc1 |
| Title of publication | (±)-3-Benzoylbicyclo[2.2.1]heptane-2-carboxylic acid: structures and hydrogen-bonding patterns of the di-<i>endo</i> and the 2-<i>endo</i>-3-<i>exo</i> isomers |
| Authors of publication | Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 11 |
| Pages of publication | 1905 - 1908 |
| a | 9.866 ± 0.002 Å |
| b | 6.01 ± 0.003 Å |
| c | 21.697 ± 0.005 Å |
| α | 90° |
| β | 99.58 ± 0.01° |
| γ | 90° |
| Cell volume | 1268.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.106 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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