Information card for entry 2202799

Structure parameters

• Chemical name: 1,1-Dimethylethyl N-propanoylcarbamate
• Formula: C8 H15 N O3
• Calculated formula: C8 H15 N O3
• SMILES: O=C(NC(=O)OC(C)(C)C)CC
• Title of publication: 1,1-Dimethylethyl <i>N</i>-propanoylcarbamate
• Authors of publication: Brodesser, Susanne; Mikeska, Thomas; Nieger, Martin; Kolter, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1359 - o1361
• a: 16.5136 ± 0.0009 Å
• b: 16.5136 ± 0.0009 Å
• c: 14.9106 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4066.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes