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Information card for entry 4027188
Preview
| Coordinates | 4027188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H22 N4 O2 S |
|---|---|
| Calculated formula | C20 H22 N4 O2 S |
| SMILES | S(c1nc2c(NCCCC)cc(nc2c(n1)c1ccccc1)C(=O)OC)C |
| Title of publication | Access and Regioselective Transformations of 6-Substituted 4-Aryl-2,8-dichloropyrido[3,2-d]pyrimidine Compounds |
| Authors of publication | Gwenaelle Bouscary-Desforges; 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 | 4586 - 4595 |
| a | 7.8181 ± 0.001 Å |
| b | 10.983 ± 0.0013 Å |
| c | 11.1607 ± 0.0015 Å |
| α | 89.577 ± 0.015° |
| β | 79.907 ± 0.015° |
| γ | 80.382 ± 0.015° |
| Cell volume | 930 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4027188.cif |
| 178450 | 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 4/02/71. |
4027188.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 {}' |
4027188.cif |
| 81256 | 2013-04-14 | cif/ Adding structures of 4027188 via cif-deposit CGI script. |
4027188.cif |
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Users of the data should acknowledge the original authors of the
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