Information card for entry 2206405

Structure parameters

• Chemical name: N-(2-Cyanopropan-2-yl)-isobutyramide
• Formula: C8 H14 N2 O
• Calculated formula: C8 H14 N2 O
• SMILES: CC(C)(C#N)NC(=O)C(C)C
• Title of publication: <i>N</i>-(2-Cyanopropan-2-yl)isobutyramide
• Authors of publication: Rodríguez, Verónica; Barba, Victor; Bernès, Sylvain; Quintero, Leticia; Sartillo-Piscil, Fernando
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2733 - o2735
• a: 11.452 ± 0.003 Å
• b: 8.859 ± 0.002 Å
• c: 19.352 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1963.3 ± 1.1 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes