Information card for entry 2220726

Structure parameters

• Chemical name: <i>tert</i>-Butyl imidazole-1-carboxylate
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: O(C(=O)n1cncc1)C(C)(C)C
• Title of publication: <i>tert</i>-Butyl imidazole-1-carboxylate
• Authors of publication: Kerscher, Tobias; Prommnitz, Tanja; Klüfers, Peter; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o405
• a: 5.9952 ± 0.0002 Å
• b: 13.2507 ± 0.0004 Å
• c: 11.5564 ± 0.0004 Å
• α: 90°
• β: 94.201 ± 0.002°
• γ: 90°
• Cell volume: 915.58 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes