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Information card for entry 2006392
Preview
| Coordinates | 2006392.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | methyl (E)-3-(pyrrol-2-yl)propenoate |
|---|---|
| Formula | C8 H9 N O2 |
| Calculated formula | C8 H9 N O2 |
| SMILES | [nH]1c(ccc1)/C=C/C(=O)OC |
| Title of publication | Four Methyl Azolyl-3-propenoates |
| Authors of publication | Blake, Alexander J.; McNab, Hamish; Thornley, Craig |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 8 |
| Pages of publication | 1093 - 1097 |
| a | 10.795 ± 0.003 Å |
| b | 8.271 ± 0.001 Å |
| c | 17.803 ± 0.003 Å |
| α | 90° |
| β | 92.957 ± 0.015° |
| γ | 90° |
| Cell volume | 1587.4 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2221 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections | 0.2147 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Goodness-of-fit parameter for all reflections | 1.014 |
| Goodness-of-fit parameter for significantly intense reflections | 1.205 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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