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Information card for entry 1543624
Preview
| Coordinates | 1543624.cif |
|---|---|
| Structure factors | 1543624.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione |
|---|---|
| Formula | C18 H12 N2 O3 S |
| Calculated formula | C18 H12 N2 O3 S |
| SMILES | s1cc(nc1N1C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 |
| Title of publication | 2-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione |
| Authors of publication | Saravanan, K.; Archana, K.; Lakshmithendral, K.; Kabilan, S.; Selvanayagam, S. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161053 |
| a | 7.004 ± 0.009 Å |
| b | 14.054 ± 0.017 Å |
| c | 15.275 ± 0.019 Å |
| α | 90° |
| β | 90.368 ± 0.012° |
| γ | 90° |
| Cell volume | 1504 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1041 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1724 |
| Weighted residual factors for all reflections included in the refinement | 0.2188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543624.cif 1543624.hkl |
| 184297 | 2016-07-08 | cif/ hkl/ Adding structures of 1543624 via cif-deposit CGI script. |
1543624.cif 1543624.hkl |
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Users of the data should acknowledge the original authors of the
structural data.