Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546649
Preview
| Coordinates | 1546649.cif |
|---|---|
| Structure factors | 1546649.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Methoxyphenyl)-4-methyl-<i>N</i>-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide |
|---|---|
| Formula | C25 H22 N2 O2 S |
| Calculated formula | C25 H22 N2 O2 S |
| SMILES | s1cc(nc1NC(=O)c1ccc(c(c1)c1ccc(OC)cc1)C)c1ccc(cc1)C |
| Title of publication | 3-(4-Methoxyphenyl)-4-methyl-<i>N</i>-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide |
| Authors of publication | Archana, K.; Saravanan, K.; Lakshmithendral, K.; Kabilan, S.; Selvanayagam, S. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170721 |
| a | 9.784 ± 0.001 Å |
| b | 10.291 ± 0.001 Å |
| c | 21.58 ± 0.02 Å |
| α | 90° |
| β | 99.528 ± 0.011° |
| γ | 90° |
| Cell volume | 2143 ± 2 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1562 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546649.cif 1546649.hkl |
| 199243 | 2017-07-25 | cif/ hkl/ Adding structures of 1546649 via cif-deposit CGI script. |
1546649.cif 1546649.hkl |
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.