Information card for entry 2240728

Structure parameters

• Chemical name: <i>N</i>-[4-Amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide hemihydrate
• Formula: C9 H11 N4 O1.5 S
• Calculated formula: C9 H11 N4 O1.5 S
• Title of publication: Crystal structure of <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide hemihydrate
• Authors of publication: Akkurt, Mehmet; Knight, Kyle S.; Mohamed, Shaaban K.; 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: o171 - o172
• a: 8.229 ± 0.003 Å
• b: 10.181 ± 0.004 Å
• c: 13.198 ± 0.005 Å
• α: 84.221 ± 0.01°
• β: 80.036 ± 0.01°
• γ: 82.136 ± 0.011°
• Cell volume: 1075.4 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes