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Information card for entry 2021404
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| Coordinates | 2021404.cif |
|---|---|
| Structure factors | 2021404.hkl |
| Original IUCr paper | HTML |
| Common name | Piroxicam‒succinic acid‒acetonitrile (4/1/2) |
|---|---|
| Chemical name | 4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-1,2-benzothiazine-3-\ carboxamide 1,1-dioxide‒succinic acid‒acetonitrile (4/1/2) |
| Formula | C68 H64 N14 O20 S4 |
| Calculated formula | C68 H64 N14 O20 S4 |
| SMILES | S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1[nH+]cccc1)C.S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1[nH+]cccc1)C.S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.O=C(O)CCC(=O)O.N#CC.N#CC |
| Title of publication | An acetonitrile-solvated cocrystal of piroxicam and succinic acid with co-existing zwitterionic and non-ionized piroxicam molecules |
| Authors of publication | Liu, Xiaojiao; Michalchuk, Adam A. L.; Pulham, Colin R.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 29 - 37 |
| a | 9.1561 ± 0.0003 Å |
| b | 12.766 ± 0.0005 Å |
| c | 15.1022 ± 0.0005 Å |
| α | 83.03 ± 0.003° |
| β | 75.313 ± 0.003° |
| γ | 83.972 ± 0.003° |
| Cell volume | 1689.87 ± 0.11 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213458 (current) | 2019-02-03 | cif/ Updating files of 2021404, 2021405 Original log message: Adding full bibliography for 2021404--2021405.cif. |
2021404.cif 2021404.hkl |
| 212397 | 2018-12-06 | cif/ hkl/ Adding structures of 2021404 via cif-deposit CGI script. |
2021404.cif 2021404.hkl |
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