Information card for entry 2006277

Structure parameters

• Chemical name: (N-Boc-amino)acetonitrile
• Formula: C7 H12 N2 O2
• Calculated formula: C7 H12 N2 O2
• SMILES: N#CCNC(=O)OC(C)(C)C
• Title of publication: (<i>tert</i>-Butoxycarbonylamino)acetonitrile
• Authors of publication: Sood, Geeta; Schwalbe, Carl H.; Fraser, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 959 - 961
• a: 8.5261 ± 0.0007 Å
• b: 10.012 ± 0.0007 Å
• c: 10.2216 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 872.55 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.0831
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No