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Information card for entry 2006994
Preview
| Coordinates | 2006994.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C7 H7 N O3 |
|---|---|
| Calculated formula | C7 H7 N O3 |
| SMILES | [nH]1c(c(cc1)C(=O)OC)C=O |
| Title of publication | The Effect of 3-Substitution on the Structures of Pyrrole-2-carbaldehydes |
| Authors of publication | Despinoy, Xavier L.M.; Harris, Steven G.; McNab, Hamish; Parsons, Simon; Withell, Kirsti |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 231 - 233 |
| a | 5.624 ± 0.0011 Å |
| b | 7.765 ± 0.002 Å |
| c | 8.569 ± 0.002 Å |
| α | 73.85 ± 0.03° |
| β | 83.62 ± 0.03° |
| γ | 88.93 ± 0.03° |
| Cell volume | 357.19 ± 0.15 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for all reflections | 0.1287 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Goodness-of-fit parameter for all reflections | 1.054 |
| Goodness-of-fit parameter for significantly intense reflections | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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