Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7239119
Preview
| Coordinates | 7239119.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 O2 S |
|---|---|
| Calculated formula | C19 H16 N2 O2 S |
| Title of publication | Synthesis, characterization, antimicrobial, anticancer, and antituberculosis activity of some new pyrazole, isoxazole, pyrimidine and benzodiazepine derivatives containing thiochromeno and benzothiepino moieties |
| Authors of publication | Palanisamy, Pandaram; Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas; Kumaresan, Sudalaiandi |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 42 |
| Pages of publication | 19300 |
| a | 16.8526 ± 0.0002 Å |
| b | 9.0052 ± 0.0001 Å |
| c | 27.1364 ± 0.0004 Å |
| α | 90° |
| β | 125.282 ± 0.001° |
| γ | 90° |
| Cell volume | 3361.8 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239119.cif |
| 244554 | 2019-11-28 | cif/ Adding structures of 7239118, 7239119 via cif-deposit CGI script. |
7239119.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.