Information card for entry 7126412

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• Title of publication: [3+1+1] type cyclization of ClCF₂COONa for the assembly of imidazoles and tetrazoles via in situ generated isocyanides.
• Authors of publication: Wang, Ya; Zhou, Yao; Song, Qiuling
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 45
• Pages of publication: 6106 - 6109
• a: 8.1279 ± 0.0014 Å
• b: 8.6652 ± 0.0015 Å
• c: 18.746 ± 0.002 Å
• α: 90°
• β: 96.939 ± 0.014°
• γ: 90°
• Cell volume: 1310.6 ± 0.4 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: 0.1216
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No