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Information card for entry 1506339
Preview
| Coordinates | 1506339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 O2 S |
|---|---|
| Calculated formula | C19 H16 N2 O2 S |
| SMILES | S1C(C)C(=O)n2c(c3ccc(OC)cc3)nc(c3ccccc3)c12 |
| Title of publication | Imidazo[5,1-b]thiazol-3-ones/thiazin-4-ones: Synthesis and Reactivity Investigation for Library Generation |
| Authors of publication | Le Bas, Marie-Delphine H.; McKinley, Neola F.; Hogan, Anne-Marie L.; O'Shea, Donal F. |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 503 |
| a | 7.706 ± 0.002 Å |
| b | 10.338 ± 0.003 Å |
| c | 12.191 ± 0.003 Å |
| α | 109.742 ± 0.004° |
| β | 95.779 ± 0.005° |
| γ | 111.614 ± 0.005° |
| Cell volume | 821.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506339.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506339.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506339.cif |
| 50006 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506339 via cif-deposit CGI script. |
1506339.cif |
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Users of the data should acknowledge the original authors of the
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