Information card for entry 4030067

Structure parameters

• Formula: C22 H17 Cl N2
• Calculated formula: C22 H17 Cl N2
• SMILES: Clc1ccc(n2nc(cc2c2ccc(cc2)C)c2ccccc2)cc1
• 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: 11.469 ± 0.002 Å
• b: 17.517 ± 0.004 Å
• c: 9.5531 ± 0.0019 Å
• α: 90°
• β: 107.85 ± 0.03°
• γ: 90°
• Cell volume: 1826.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1155
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No