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Information card for entry 4022532
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Coordinates | 4022532.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Compound 31 |
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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 |
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