Information card for entry 7243271

Structure parameters

• Formula: C20 H17 Br2 N3
• Calculated formula: C20 H17 Br2 N3
• SMILES: Brc1cc(N2N(CN(C2)c2ccccc2)c2cc(Br)ccc2)ccc1
• Title of publication: Visible-light-promoted decarboxylative addition cyclization of N-aryl glycines and azobenzenes to access 1,2,4-triazolidines
• Authors of publication: Yang, Jingya; Song, Menghui; Zhou, Hongyan; Qi, Yanfang; Ma, Ben; Wang, Xi-Cun
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 16
• Pages of publication: 5806 - 5811
• a: 14.62006 ± 0.00016 Å
• b: 5.80584 ± 0.00006 Å
• c: 22.6165 ± 0.0002 Å
• α: 90°
• β: 104.199 ± 0.0011°
• γ: 90°
• Cell volume: 1861.08 ± 0.03 ų
• Cell temperature: 294.65 ± 0.1 K
• Ambient diffraction temperature: 294.65 ± 0.1 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: 0.0481
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No