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Information card for entry 4022532
Preview
| Coordinates | 4022532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 31 |
|---|---|
| Chemical name | [2-oxo-3-(pyridin-2-ylthio)pyrazin-1(2H)-yl]acetate Zinc Dichloride Complex |
| Formula | C15 H16 Cl2 N4 O3 S Zn |
| Calculated formula | C15 H16 Cl2 N4 O3 S Zn |
| SMILES | c1cccc2[n]1[Zn](Cl)(Cl)[N]1=C(C(=O)N(C=C1)CC(=O)OCC)S2.C(#N)C |
| Title of publication | Synthesis of 3-Aminopyrazinone Mediated by 2-Pyridylthioimidate-ZnCl~2~ Complexes. Development of an Efficient Route to a Thrombin Inhibitor |
| Authors of publication | John Y. L. Chung; Raymond J. Cvetovich; Fuh-Rong Tsay; Peter G. Dormer; Lisa DiMichele; David J. Mathre; Jennifer R. Chilenski; Bing Mao; Robert Wenslow |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 8838 - 8846 |
| a | 15.959 ± 0.007 Å |
| b | 14.202 ± 0.006 Å |
| c | 8.757 ± 0.004 Å |
| α | 90° |
| β | 91.41 ± 0.009° |
| γ | 90° |
| Cell volume | 1984.2 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178404 (current) | 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 4/02/25. |
4022532.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022532.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022532.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4022532.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022532.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022532.cif |
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