Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244064
Preview
| Coordinates | 2244064.cif |
|---|---|
| Structure factors | 2244064.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2,5-Dimethoxyphenyl)benzo[<i>d</i>]thiazole |
|---|---|
| Formula | C15 H13 N O2 S |
| Calculated formula | C15 H13 N O2 S |
| SMILES | s1c(nc2ccccc12)c1c(ccc(c1)OC)OC |
| Title of publication | Crystal structure of 2-(2,5-dimethoxyphenyl)benzo[<i>d</i>]thiazole |
| Authors of publication | Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| Pages of publication | 445 - 448 |
| a | 14.6666 ± 0.0002 Å |
| b | 13.8922 ± 0.0002 Å |
| c | 6.26063 ± 0.0001 Å |
| α | 90° |
| β | 100.127 ± 0.0014° |
| γ | 90° |
| Cell volume | 1255.74 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274189 (current) | 2022-04-01 | cif/ hkl/ Adding structures of 2244064 via cif-deposit CGI script. |
2244064.cif 2244064.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.