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Information card for entry 2108568
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| Coordinates | 2108568.cif |
|---|---|
| Structure factors | 2108568.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (E)-1-(1H-pyrrol-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C11 H9 N O S |
| Calculated formula | C11 H9 N O S |
| Title of publication | The solubility and stability of heterocyclic chalcones compared with <i>trans</i>-chalcone |
| Authors of publication | Sweeting, Stephen G.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Warren, Stephen D.; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Hall, Simon R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| a | 15.0288 ± 0.0005 Å |
| b | 5.3086 ± 0.0002 Å |
| c | 24.444 ± 0.0008 Å |
| α | 90° |
| β | 99.133 ± 0.002° |
| γ | 90° |
| Cell volume | 1925.47 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.96 K |
| Number of distinct elements | 5 |
| 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245374 (current) | 2019-12-19 | cif/ hkl/ Adding structures of 2108568 via cif-deposit CGI script. |
2108568.cif 2108568.hkl |
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Users of the data should acknowledge the original authors of the
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