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Information card for entry 2241932
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| Coordinates | 2241932.cif |
|---|---|
| Structure factors | 2241932.hkl |
| Original IUCr paper | HTML |
| Common name | Piroxicam‒gentisic acid (2/1) |
|---|---|
| Chemical name | 4-Hydroxy-1,1-dioxo-<i>N</i>-(pyridin-2-yl)-2<i>H</i>-1λ^6^,2-benzothiazine-3-carboxamide‒2-(4-oxido-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazine-3-amido)pyridin-1-ium‒2,5-dihydroxybenzoic acid |
| Formula | C37 H32 N6 O12 S2 |
| Calculated formula | C37 H32 N6 O12 S2 |
| Title of publication | Crystal structure of a 2:1 piroxicam‒gentisic acid co-crystal featuring neutral and zwitterionic piroxicam molecules |
| Authors of publication | Horstman, Elizabeth M.; Bertke, Jeffery A.; Woods, Toby J.; Kenis, Paul J. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1714 - 1717 |
| a | 8.8764 ± 0.0003 Å |
| b | 13.406 ± 0.0005 Å |
| c | 15.2678 ± 0.0006 Å |
| α | 80.466 ± 0.0015° |
| β | 85.4332 ± 0.0015° |
| γ | 78.4602 ± 0.0015° |
| Cell volume | 1753.48 ± 0.11 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187838 (current) | 2016-11-05 | cif/ hkl/ Adding structures of 2241932 via cif-deposit CGI script. |
2241932.cif 2241932.hkl |
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Users of the data should acknowledge the original authors of the
structural data.