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Information card for entry 7151258
Preview
| Coordinates | 7151258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1-(2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-4-morpholin-4- yl-pyridinium chloride |
|---|---|
| Chemical name | 1-(2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-4-morpholin-4-yl- pyridinium chloride |
| Formula | C13 H17 Cl N4 O4 |
| Calculated formula | C13 H17 Cl N4 O4 |
| SMILES | [Cl-].N1C(=O)C=C(NC1=O)[n+]1ccc(cc1)N1CCOCC1.O |
| Title of publication | Syntheses, pi-stacking interactions and base-pairings of uracil pyridinium salts and uracilyl betaines with nucleobases. |
| Authors of publication | Schmidt, Andreas; Lindner, Anika; Nieger, Martin; Ruiz-Delgado, Maria del Carmen; Ramirez, Francisco Javier |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 16 |
| Pages of publication | 3056 - 3066 |
| a | 6.953 ± 0.0001 Å |
| b | 7.9824 ± 0.0002 Å |
| c | 26.3031 ± 0.0006 Å |
| α | 90° |
| β | 92.122 ± 0.001° |
| γ | 90° |
| Cell volume | 1458.86 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151258.cif |
| 180298 | 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 7/15/12. |
7151258.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 {}' |
7151258.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151258.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151258.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151258.cif |
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Users of the data should acknowledge the original authors of the
structural data.