Information card for entry 1547267

Structure parameters

• Formula: C20 H19 N3 O
• Calculated formula: C20 H19 N3 O
• SMILES: c12ccccc1CCCN2C(=O)c1cc(C)nn1c1ccccc1
• Title of publication: Synthesis and fungicidal activity of pyrazole derivatives containing 1,2,3,4-tetrahydroquinoline
• Authors of publication: Peng Lei; Xuebo Zhang; Yan Xu; Gaofei Xu; Xili Liu; Xinling Yang; Xiaohe Zhang; Yun Ling
• Journal of publication: Chemistry Central Journal
• Year of publication: 2016
• Journal volume: 10
• Pages of publication: 40
• a: 8.3512 ± 0.0009 Å
• b: 12.56 ± 0.0013 Å
• c: 15.3638 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.5 ± 0.3 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No