Information card for entry 4030559

Structure parameters

• Formula: C11 H11 N3
• Calculated formula: C11 H11 N3
• SMILES: [nH]1c(nnc1C1CC1)c1ccccc1
• Title of publication: Copper-catalyzed one-pot synthesis of 1,2,4-triazoles from nitriles and hydroxylamine.
• Authors of publication: Xu, Hao; Ma, Shuang; Xu, Yuanqing; Bian, Longxiang; Ding, Tao; Fang, Xiaomin; Zhang, Wenkai; Ren, Yanrong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1789 - 1794
• a: 9.8175 ± 0.0019 Å
• b: 10.663 ± 0.002 Å
• c: 18.25 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1910.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No