Information card for entry 2311244

Structure parameters

• Chemical name: Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate
• Formula: C13 H18 N4 O4 S2
• Calculated formula: C13 H18 N4 O4 S2
• SMILES: S(c1nc(NC(=O)CSCC(=O)OCC)cc(N)c1C#N)C.O
• Title of publication: Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.
• Authors of publication: Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Hussein, Bahgat R. M.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 7
• Pages of publication: o745 - 6
• a: 9.0806 ± 0.0012 Å
• b: 9.2444 ± 0.0012 Å
• c: 10.7856 ± 0.0014 Å
• α: 101.843 ± 0.002°
• β: 100.175 ± 0.0019°
• γ: 105.948 ± 0.0019°
• Cell volume: 825.48 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No