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Information card for entry 2005355
Preview
| Coordinates | 2005355.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 2,7-Dicarboxy-4,5-benzotropone |
|---|---|
| Chemical name | 2,7-Dicarboxy-4,5-benzocycloheptatrienone |
| Formula | C13 H8 O5 |
| Calculated formula | C13 H8 O5 |
| SMILES | O=c1c(cc2c(cc1C(=O)O)cccc2)C(=O)O |
| Title of publication | 2-Carboxy- and 2,7-Dicarboxy-4,5-benzotropone: Hydrogen-Bonding Patterns of a β-Keto Acid and a Related β-Keto 1,5-Diacid |
| Authors of publication | Thompson, H. W.; Lalancette, R. A.; Coté, M. L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 9 |
| Pages of publication | 2372 - 2376 |
| a | 7.191 ± 0.007 Å |
| b | 9.912 ± 0.005 Å |
| c | 14.43 ± 0.009 Å |
| α | 90° |
| β | 95.53 ± 0.05° |
| γ | 90° |
| Cell volume | 1023.7 ± 1.3 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections | 0.134 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Goodness-of-fit parameter for all reflections | 0.939 |
| Goodness-of-fit parameter for significantly intense reflections | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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