Information card for entry 2227083

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4-formyl-1<i>H</i>-imidazole-1-carboxylate
• Formula: C9 H12 N2 O3
• Calculated formula: C9 H12 N2 O3
• SMILES: O=Cc1ncn(c1)C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 4-formyl-1<i>H</i>-imidazole-1-carboxylate
• Authors of publication: Kang, Jun-Tao; Li, Zhi-Gang; Xu, Jing-Wei; Wei, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2185
• a: 5.972 ± 0.003 Å
• b: 7.173 ± 0.007 Å
• c: 12.164 ± 0.011 Å
• α: 79.63 ± 0.016°
• β: 86.62 ± 0.015°
• γ: 89.326 ± 0.015°
• Cell volume: 511.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes