Information card for entry 4030068

Structure parameters

• Formula: C16 H11 N3
• Calculated formula: C16 H11 N3
• SMILES: n1(nccc1c1ccccc1)c1ccc(cc1)C#N
• Title of publication: I2-Mediated Oxidative C-N Bond Formation for Metal-Free One-Pot Synthesis of Di-, Tri-, and Tetrasubstituted Pyrazoles from α,β-Unsaturated Aldehydes/Ketones and Hydrazines.
• Authors of publication: Zhang, Xinting; Kang, Jinfeng; Niu, Pengfei; Wu, Jie; Yu, Wenquan; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10170
• a: 6.9756 ± 0.0014 Å
• b: 9.91 ± 0.002 Å
• c: 10.42 ± 0.002 Å
• α: 113.94 ± 0.03°
• β: 92.53 ± 0.03°
• γ: 92.22 ± 0.03°
• Cell volume: 656.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No