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Information card for entry 1552239
Preview
| Coordinates | 1552239.cif |
|---|---|
| Structure factors | 1552239.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Nitro-1,3-benzoxazole-2(3<i>H</i>)-thione |
|---|---|
| Formula | C7 H4 N2 O3 S |
| Calculated formula | C7 H4 N2 O3 S |
| SMILES | S=C1Oc2cc(N(=O)=O)ccc2N1 |
| Title of publication | 6-Nitro-1,3-benzoxazole-2(3<i>H</i>)-thione |
| Authors of publication | Jebbari, Said; Abdellatif, El Kihel; Ahbala, Mustapha; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | x191119 |
| a | 4.576 ± 0.004 Å |
| b | 15.755 ± 0.013 Å |
| c | 11.134 ± 0.009 Å |
| α | 90° |
| β | 100.45 ± 0.03° |
| γ | 90° |
| Cell volume | 789.4 ± 1.1 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552239.cif 1552239.hkl |
| 217557 | 2019-08-16 | cif/ hkl/ Adding structures of 1552239 via cif-deposit CGI script. |
1552239.cif 1552239.hkl |
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Users of the data should acknowledge the original authors of the
structural data.