Information card for entry 2204302

Structure parameters

• Chemical name: N-(1-Cyano-1,2-dimethylpropyl)-5-methylisoxazole-4-carboxamide
• Formula: C11 H15 N3 O2
• Calculated formula: C11 H15 N3 O2
• SMILES: o1ncc(c1C)C(=O)NC(C#N)(C)C(C)C
• Title of publication: <i>N</i>-(1-Cyano-1,2-dimethylpropyl)-5-methylisoxazole-4-carboxamide
• Authors of publication: Bin Zhong; Xiao-Li Mu; Zheng-Ming Li; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1797 - o1799
• a: 10.738 ± 0.008 Å
• b: 10.608 ± 0.008 Å
• c: 11.623 ± 0.008 Å
• α: 90°
• β: 111.442 ± 0.012°
• γ: 90°
• Cell volume: 1232.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes