Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510593
Preview
| Coordinates | 4510593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Lornoxicam Ammonium salt |
|---|---|
| Chemical name | Ammonium (3E)-6-chloro-3-[hydroxy(pyridin-2-ylamino)methylene]- 2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2] thiazin-4-one 1,1-dioxide) |
| Formula | C13 H13 Cl N4 O4 S2 |
| Calculated formula | C13 H13 Cl N4 O4 S2 |
| SMILES | S1(=O)(=O)N(C(=C([O-])c2sc(Cl)cc12)C(=O)Nc1ncccc1)C.[NH4+] |
| Title of publication | Lornoxicam Salts: Crystal Structures, Conformations, and Solubility |
| Authors of publication | Suresh, Kuthuru; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 2945 |
| a | 7.5577 ± 0.0007 Å |
| b | 10.3747 ± 0.0009 Å |
| c | 12.0879 ± 0.0012 Å |
| α | 68.516 ± 0.009° |
| β | 75.433 ± 0.008° |
| γ | 70.585 ± 0.008° |
| Cell volume | 822.65 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1309 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179652 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05. |
4510593.cif |
| 119065 | 2014-07-05 | cif/ Updating files of 4510592, 4510593, 4510594, 4510595, 4510596 Original log message: Adding full bibliography for 4510592--4510596.cif. |
4510593.cif |
| 112927 | 2014-05-07 | cif/ Adding structures of 4510593 via cif-deposit CGI script. |
4510593.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.