Information card for entry 1517829

Structure parameters

• Formula: C20 H15 N3
• Calculated formula: C20 H15 N3
• SMILES: n1(nnc(c1)c1ccccc1)c1c(c2ccccc2)cccc1
• Title of publication: I2/TBPB Mediated Oxidative Reaction of N-Tosylhydrazones with Anilines: Practical Construction of 1,4-Disubstituted 1,2,3-Triazoles under Metal-Free and Azide-Free Conditions.
• Authors of publication: Cai, Zhong-Jian; Lu, Xin-Mou; Zi, You; Yang, Chao; Shen, Ling-Jie; Li, Jian; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5108 - 5111
• a: 7.9901 ± 0.0002 Å
• b: 12.9361 ± 0.0003 Å
• c: 15.1823 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.25 ± 0.07 ų
• Cell temperature: 296.7 ± 0.9 K
• Ambient diffraction temperature: 296.7 ± 0.9 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No