Information card for entry 2233534

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-(1<i>H</i>-imidazol-1-yl)acetate
• Formula: C9 H14 N2 O2
• Calculated formula: C9 H14 N2 O2
• SMILES: O=C(OC(C)(C)C)Cn1cncc1
• Title of publication: <i>tert</i>-Butyl 2-(1<i>H</i>-imidazol-1-yl)acetate
• Authors of publication: Al-Mohammed, Nassir N.; Alias, Yatimah; Abdullah, Zanariah; Khaledi, Hamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o445
• a: 10.558 ± 0.002 Å
• b: 9.287 ± 0.002 Å
• c: 11.047 ± 0.002 Å
• α: 90°
• β: 117.157 ± 0.004°
• γ: 90°
• Cell volume: 963.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes