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Information card for entry 1508364
Preview
| Coordinates | 1508364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 7,7-dimethyl-2-pyridin-4-yl-6,7-dihydro[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-amine |
|---|---|
| Formula | C11 H13 N7 |
| Calculated formula | C11 H13 N7 |
| SMILES | NC1NC(n2nc(nc2N=1)c1ccncc1)(C)C |
| Title of publication | Molecular and Crystal Structure of 7,7-Dimethyl-2-pyridin-4-yl-6,7-dihydro-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine [1] |
| Authors of publication | Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung |
| Journal of publication | Crystals |
| Year of publication | 2011 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | 136 - 144 |
| a | 7.3326 ± 0.0005 Å |
| b | 19.4897 ± 0.0014 Å |
| c | 8.6586 ± 0.0006 Å |
| α | 90° |
| β | 106.069 ± 0.002° |
| γ | 90° |
| Cell volume | 1189.06 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508364.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508364.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508364.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508364.cif |
| 68797 | 2012-11-20 | cif/ Adding structures of 1508364 via cif-deposit CGI script. |
1508364.cif |
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