Information card for entry 1517830

Structure parameters

• Formula: C15 H12 Br N3
• Calculated formula: C15 H11 Br N3
• 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: 7.3641 ± 0.0005 Å
• b: 5.6583 ± 0.0004 Å
• c: 31.688 ± 0.002 Å
• α: 90°
• β: 93.358 ± 0.006°
• γ: 90°
• Cell volume: 1318.12 ± 0.15 ų
• Cell temperature: 291.47 ± 0.1 K
• Ambient diffraction temperature: 291.47 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No