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Information card for entry 4507689
Preview
| Coordinates | 4507689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N3 O6 S2 |
|---|---|
| Calculated formula | C19 H17 N3 O6 S2 |
| SMILES | S1(=O)(=O)N(C(=C([O-])c2sccc12)C(=O)Nc1[nH+]cccc1)C.Oc1cc(O)ccc1 |
| Title of publication | Solubility Advantage of Tenoxicam Phenolic Cocrystals Compared to Salts |
| Authors of publication | Bolla, Geetha; Sanphui, Palash; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1988 |
| a | 9.117 ± 0.001 Å |
| b | 9.8388 ± 0.0012 Å |
| c | 11.424 ± 0.0012 Å |
| α | 106.074 ± 0.01° |
| β | 90.432 ± 0.009° |
| γ | 93.503 ± 0.01° |
| Cell volume | 982.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1415 |
| Residual factor for significantly intense reflections | 0.0905 |
| Weighted residual factors for significantly intense reflections | 0.2183 |
| Weighted residual factors for all reflections included in the refinement | 0.2615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507689.cif |
| 179612 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76. |
4507689.cif |
| 85627 | 2013-05-07 | cif/ Adding structures of 4507689 via cif-deposit CGI script. |
4507689.cif |
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Users of the data should acknowledge the original authors of the
structural data.