Information card for entry 4022531

Structure parameters

• Common name: Compound 28
• Chemical name: Bis-2(1H)-Pyridinethione Zinc Dichloride Complex
• Formula: C10 H10 Cl2 N2 S2 Zn
• Calculated formula: C10 H10 Cl2 N2 S2 Zn
• SMILES: c1(cccc[nH]1)=[S][Zn](Cl)([S]=c1cccc[nH]1)Cl
• 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: 9.345 ± 0.003 Å
• b: 11.447 ± 0.004 Å
• c: 13.661 ± 0.005 Å
• α: 90°
• β: 109.105 ± 0.006°
• γ: 90°
• Cell volume: 1380.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No