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Information card for entry 7224733
Preview
| Coordinates | 7224733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H9 N3 O2 S2 |
|---|---|
| Calculated formula | C9 H9 N3 O2 S2 |
| SMILES | S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1 |
| Title of publication | Experimental electron densities of neutral and zwitterionic forms of the drug piroxicam |
| Authors of publication | Shi, X.; El Hassan, N.; Ikni, A.; Li, W.; Guiblin, N.; Spasojević de-Biré, A.; Ghermani, N. E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 18 |
| Pages of publication | 3289 |
| a | 10.7694 ± 0.0003 Å |
| b | 8.461 ± 0.0003 Å |
| c | 11.3742 ± 0.0003 Å |
| α | 90° |
| β | 91.626 ± 0.001° |
| γ | 90° |
| Cell volume | 1036 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0193 |
| Residual factor for significantly intense reflections | 0.0193 |
| Weighted residual factors for significantly intense reflections | 0.0298 |
| Weighted residual factors for all reflections included in the refinement | 0.0298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.517 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224733.cif |
| 182634 | 2016-05-06 | cif/ Updating files of 7224730, 7224731, 7224732, 7224733 Original log message: Adding full bibliography for 7224730--7224733.cif. |
7224733.cif |
| 180578 | 2016-03-29 | cif/ Adding structures of 7224730, 7224731, 7224732, 7224733 via cif-deposit CGI script. |
7224733.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.