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Information card for entry 4026835
Preview
| Coordinates | 4026835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H17 Cl N4 O2 S |
|---|---|
| Calculated formula | C14 H17 Cl N4 O2 S |
| SMILES | Clc1c2nc(SC)nc(N(CC)CC)c2nc(c1)C(=O)OC |
| Title of publication | Regioselective Synthesis of 2,8-Disubstituted 4-Aminopyrido[3,2-d]pyrimidine-6-carboxylic Acid Methyl Ester Compounds |
| Authors of publication | Gwenaelle Bouscary-Deforges; Agnes Bombrun; John Kallikat Augustine; Gérald Bernardinelli; Anna Quattropani |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 243 - 252 |
| a | 7.4207 ± 0.0005 Å |
| b | 17.8547 ± 0.0009 Å |
| c | 11.9918 ± 0.0009 Å |
| α | 90° |
| β | 100.761 ± 0.008° |
| γ | 90° |
| Cell volume | 1560.91 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections included in the refinement | 0.03 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026835.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026835.cif |
| 178447 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68. |
4026835.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 {}' |
4026835.cif |
| 80889 | 2013-04-11 | cif/ Adding structures of 4026835 via cif-deposit CGI script. |
4026835.cif |
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Users of the data should acknowledge the original authors of the
structural data.