Information card for entry 7126410

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: O(C(=O)c1ncn(c2ccc(cc2)C)c1)CC
• 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: 16.722 ± 0.004 Å
• b: 7.3514 ± 0.0016 Å
• c: 20.934 ± 0.004 Å
• α: 90°
• β: 102.85 ± 0.02°
• γ: 90°
• Cell volume: 2509 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No