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Information card for entry 2237239
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| Coordinates | 2237239.cif |
|---|---|
| Structure factors | 2237239.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-3-Dimethylamino-1-(1,3-thiazol-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C8 H10 N2 O S |
| Calculated formula | C8 H10 N2 O S |
| SMILES | CN(/C=C/C(=O)c1nccs1)C |
| Title of publication | (<i>E</i>)-3-Dimethylamino-1-(1,3-thiazol-2-yl)prop-2-en-1-one |
| Authors of publication | You, Xin-Yu; Shi, Yao-Jie; Yu, Luo-Ting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o18 |
| a | 5.6252 ± 0.0002 Å |
| b | 22.5957 ± 0.0008 Å |
| c | 7.5777 ± 0.0003 Å |
| α | 90° |
| β | 109.498 ± 0.004° |
| γ | 90° |
| Cell volume | 907.93 ± 0.06 Å3 |
| Cell temperature | 135 ± 0.1 K |
| Ambient diffraction temperature | 135 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237239.cif 2237239.hkl |
| 181294 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/72. |
2237239.cif 2237239.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237239.cif 2237239.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237239.cif 2237239.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237239.cif 2237239.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237239.cif 2237239.hkl |
| 73468 | 2013-02-20 | cif/ Adding structures of 2237239 via cif-deposit CGI script. |
2237239.cif |
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Users of the data should acknowledge the original authors of the
structural data.