Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544290
Preview
| Coordinates | 1544290.cif |
|---|---|
| Structure factors | 1544290.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate monohydrate |
|---|---|
| Formula | C17 H19 N3 O4 |
| Calculated formula | C17 H19 N3 O4 |
| SMILES | O=C1N(N=C2NC(=C(C(=C12)C)C(=O)OCC)C)c1ccccc1.O |
| Title of publication | Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate monohydrate |
| Authors of publication | Akhramez, Soufiane; Hafid, Abderrafia; Khouili, Mostafa; Mentre, Olivier; Ketatni, El Mostafa |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161619 |
| a | 10.5321 ± 0.0015 Å |
| b | 18.794 ± 0.003 Å |
| c | 9.0491 ± 0.0012 Å |
| α | 90° |
| β | 113.903 ± 0.005° |
| γ | 90° |
| Cell volume | 1637.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1065 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1544290.cif 1544290.hkl |
| 187346 | 2016-10-15 | cif/ hkl/ Adding structures of 1544290 via cif-deposit CGI script. |
1544290.cif 1544290.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.