Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216213
Preview
| Coordinates | 7216213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H15 Cl2 N3 O8 S |
|---|---|
| Calculated formula | C21 H15 Cl2 N3 O8 S |
| SMILES | S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1[nH+]cccc1)C.ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl |
| Title of publication | Intermolecular hydrogen transfer and solubility tuning in multi-component molecular crystals of the API piroxicam |
| Authors of publication | Thomas, Lynne H.; Klapwijk, Anneke R.; Wales, Craig; Wilson, Chick C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5924 |
| a | 8.5627 ± 0.0005 Å |
| b | 13.3395 ± 0.0007 Å |
| c | 19.3963 ± 0.0012 Å |
| α | 90° |
| β | 100.925 ± 0.003° |
| γ | 90° |
| Cell volume | 2175.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180493 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216213.cif |
| 119394 | 2014-07-07 | cif/ Updating files of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 Original log message: Adding full bibliography for 7216204--7216215.cif. |
7216213.cif |
| 114944 | 2014-05-31 | cif/ Adding structures of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 via cif-deposit CGI script. |
7216213.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.