Information card for entry 2244210

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-acetylcarbamate
• Formula: C7 H13 N O3
• Calculated formula: C7 H13 N O3
• SMILES: O(C(=O)NC(=O)C)C(C)(C)C
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of <i>tert</i>-butyl <i>N</i>-acetylcarbamate
• Authors of publication: El Mestehdi, Aly Dawa; Abba, Moctar; El Housseine, Mohamed Lemine; Ould Hadou, Abderrahmane; Barry, Aliou Hamady; Ould Elemine, Brahim; Jelsch, Christian; Gaye, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 1072 - 1076
• a: 6.0404 ± 0.0006 Å
• b: 8.6114 ± 0.0007 Å
• c: 17.611 ± 0.0017 Å
• α: 90°
• β: 98.771 ± 0.009°
• γ: 90°
• Cell volume: 905.35 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No