Information card for entry 2235818

Structure parameters

• Chemical name: 5-Amino-3-methyl-1,2-oxazole-4-carbonitrile
• Formula: C5 H5 N3 O
• Calculated formula: C5 H5 N3 O
• SMILES: o1nc(c(C#N)c1N)C
• Title of publication: 5-Amino-3-methyl-1,2-oxazole-4-carbonitrile
• Authors of publication: Shoghpour, Samad; Keykha, Amir; Amiri Rudbari, Hadi; Rahimizadeh, Mohammad; Bakavoli, Mehdi; Pourayoubi, Mehrdad; Nicolò, Francesco
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2530
• a: 3.8779 ± 0.0002 Å
• b: 18.8518 ± 0.0011 Å
• c: 8.2015 ± 0.0004 Å
• α: 90°
• β: 100.78 ± 0.002°
• γ: 90°
• Cell volume: 588.99 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes