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Information card for entry 7152366
Preview
| Coordinates | 7152366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H19 N5 O4 |
|---|---|
| Calculated formula | C10 H19 N5 O4 |
| SMILES | O=c1n2c(nc(c1)C)nc(nc2C)N(C)C.O.O.O |
| Title of publication | Regioselective synthesis of pyrimido[1,2-a][1,3,5]triazin-6-ones via reaction of 1-(6-oxo-1,6-dihydropyrimidin-2-yl)guanidines with triethylorthoacetate: observation of an unexpected rearrangement. |
| Authors of publication | Sachdeva, Nikhil; Dolzhenko, Anton V.; Keung Chui, Wai |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 23 |
| Pages of publication | 4586 - 4596 |
| a | 9.1448 ± 0.0013 Å |
| b | 6.7638 ± 0.001 Å |
| c | 22.369 ± 0.003 Å |
| α | 90° |
| β | 94.61 ± 0.003° |
| γ | 90° |
| Cell volume | 1379.1 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1473 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152366.cif |
| 180309 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/23. |
7152366.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7152366.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152366.cif |
| 60480 | 2012-06-14 | cif/ Adding structures of 7152365, 7152366, 7152367 via cif-deposit CGI script. |
7152366.cif |
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Users of the data should acknowledge the original authors of the
structural data.