Information card for entry 2240736

Structure parameters

• Chemical name: <i>N</i>-[4-Amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-chloroacetamide
• Formula: C9 H9 Cl N4 O S
• Calculated formula: C9 H9 Cl N4 O S
• SMILES: ClCC(=O)Nc1nc(SC)c(c(N)c1)C#N
• Title of publication: Crystal structure of <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-chloroacetamide
• Authors of publication: Mohamed, Shaaban K.; Knight, Kyle S.; Akkurt, Mehmet; Hussein, Bahgat R. M.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o169 - o170
• a: 5.1654 ± 0.0007 Å
• b: 20.483 ± 0.003 Å
• c: 10.9489 ± 0.0014 Å
• α: 90°
• β: 103.562 ± 0.005°
• γ: 90°
• Cell volume: 1126.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes