Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1573685
Preview
| Coordinates | 1573685.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-amino-4-(morpholin-4-yl)benzo[<i>d</i>]thiazole-6-carboxylate tetartohydrate |
|---|---|
| Formula | C13 H15.5 N3 O3.25 S |
| Calculated formula | C13 H15.5 N3 O3.25 S |
| SMILES | COC(=O)c1cc(c2c(c1)sc(N)n2)N1CCOCC1.O |
| Authors of publication | Uran, Erik; Cotman, Andrej Emanuel; Lozinšek, Matic |
| Journal of publication | IUCrData |
| Year of publication | 2025 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | x241249 |
| a | 12.47742 ± 0.00016 Å |
| b | 15.1037 ± 0.0002 Å |
| c | 15.7031 ± 0.0002 Å |
| α | 75.3037 ± 0.0014° |
| β | 72.5571 ± 0.0013° |
| γ | 71.7565 ± 0.0013° |
| Cell volume | 2639.28 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300305 (current) | 2025-07-03 | Adding missing bibliography information from the data table sent to the COD by Robert McMeeking (STFC UKRI). cif/ (saulius@pterodaktilis) |
1573685.cif |
| 299663 | 2025-05-14 | cif/1: Fixing some Z values and formulae |
1573685.cif |
| 297288 | 2025-01-11 | cif/ Adding structures of 1573685 via cif-deposit CGI script. |
1573685.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.