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Information card for entry 2021405
Preview
| Coordinates | 2021405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H32 N6 O12 S2 |
|---|---|
| Calculated formula | C34 H32 N6 O12 S2 |
| SMILES | S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ncccc1)C.OC(=O)CCC(=O)O |
| 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 | 7.6779 ± 0.0009 Å |
| b | 8.4177 ± 0.0009 Å |
| c | 14.3934 ± 0.001 Å |
| α | 79.528 ± 0.008° |
| β | 74.65 ± 0.008° |
| γ | 72.82 ± 0.01° |
| Cell volume | 851.61 ± 0.16 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 | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1437 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021405.cif |
| 213458 | 2019-02-03 | cif/ Updating files of 2021404, 2021405 Original log message: Adding full bibliography for 2021404--2021405.cif. |
2021405.cif |
| 212398 | 2018-12-06 | cif/ hkl/ Adding structures of 2021405 via cif-deposit CGI script. |
2021405.cif |
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Users of the data should acknowledge the original authors of the
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