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Information card for entry 1503670
Preview
| Coordinates | 1503670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Pyridine-2-carbaldehyde N,N-dimethylthiosemicarbazone |
|---|---|
| Formula | C9 H12 N4 S |
| Calculated formula | C9 H12 N4 S |
| SMILES | S=C(N/N=C\c1ncccc1)N(C)C |
| Title of publication | Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation. |
| Authors of publication | Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2009 |
| Journal volume | 52 |
| Journal issue | 16 |
| Pages of publication | 5032 - 5043 |
| a | 7.3747 ± 0.0002 Å |
| b | 7.4532 ± 0.0002 Å |
| c | 9.6324 ± 0.0003 Å |
| α | 97.192 ± 0.002° |
| β | 109.63 ± 0.002° |
| γ | 95.02 ± 0.002° |
| Cell volume | 489.97 ± 0.03 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1503670.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 {}' |
1503670.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503670.cif |
| 38971 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503670, 1503671, 1503672, 1503673 via cif-deposit CGI script. |
1503670.cif |
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Users of the data should acknowledge the original authors of the
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