Information card for entry 2236250

Structure parameters

• Chemical name: 3-Oxo-3-(piperidin-1-yl)propanenitrile
• Formula: C8 H12 N2 O
• Calculated formula: C8 H12 N2 O
• SMILES: N1(CCCCC1)C(=O)CC#N
• Title of publication: 3-Oxo-3-(piperidin-1-yl)propanenitrile
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2726
• a: 9.7106 ± 0.0002 Å
• b: 8.9468 ± 0.0002 Å
• c: 9.8487 ± 0.0002 Å
• α: 90°
• β: 101.425 ± 0.001°
• γ: 90°
• Cell volume: 838.69 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes