Information card for entry 4022532

Structure parameters

• 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 ų
• 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