Information card for entry 7153202

Structure parameters

• Formula: C11 H7 N5
• Calculated formula: C11 H7 N5
• SMILES: c1c2c3c(c(c(n2nn1)N)C#N)cccc3
• Title of publication: A facile synthesis of 5-amino-[1,2,3]triazolo[5,1-a]isoquinoline derivatives through copper-catalyzed cascade reactions.
• Authors of publication: Chen, Yunfeng; Zhou, Shilei; Ma, Shan; Liu, Wenqian; Pan, Zhiquan; Shi, Xiaodong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 8171 - 8174
• a: 7.2363 ± 0.0014 Å
• b: 8.068 ± 0.0015 Å
• c: 17.736 ± 0.003 Å
• α: 90°
• β: 113.78 ± 0.007°
• γ: 90°
• Cell volume: 947.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No