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Information card for entry 7241100
Preview
| Coordinates | 7241100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H11 N5 O3 |
|---|---|
| Calculated formula | C8 H11 N5 O3 |
| SMILES | O=C1N(C)C(=O)c2[nH]cnc2N1C.O=CN |
| Title of publication | Recurrent motifs in pharmaceutical cocrystals involving Glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations |
| Authors of publication | Alvarez-Lorenzo, Carmen; Castineiras, Alfonso; Frontera, Antonio; Garcia-Santos, Isabel; González-Pérez, Josefa Maria; Niclos-Gutierrez, Juan; Rodríguez-González, Iria; Vilchez, Esther; Zaręba, Jan Kazimierz |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 8.297 ± 0.0004 Å |
| b | 8.4259 ± 0.0004 Å |
| c | 8.6973 ± 0.0004 Å |
| α | 73.191 ± 0.003° |
| β | 62.99 ± 0.003° |
| γ | 63.742 ± 0.003° |
| Cell volume | 482.84 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1433 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1602 |
| Weighted residual factors for all reflections included in the refinement | 0.1931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241100.cif |
| 255573 | 2020-08-22 | cif/ Adding structures of 7241098, 7241099, 7241100, 7241101, 7241102, 7241103 via cif-deposit CGI script. |
7241100.cif |
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Users of the data should acknowledge the original authors of the
structural data.