Information card for entry 4035674

Structure parameters

• Formula: C30 H24 Br2 N4 O
• Calculated formula: C30 H24 Br2 N4 O
• Title of publication: ZnCl₂-Catalyzed [3 + 2] Cycloaddition of Benzimidates and 2 H-Azirines for the Synthesis of Imidazoles.
• Authors of publication: Shi, Shoujie; Xu, Kang; Jiang, Cheng; Ding, Zhenhua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14791 - 14796
• a: 4.7243 ± 0.0013 Å
• b: 10.209 ± 0.003 Å
• c: 14.125 ± 0.004 Å
• α: 103.821 ± 0.006°
• β: 92.052 ± 0.006°
• γ: 99.033 ± 0.006°
• Cell volume: 651.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No