Information card for entry 4036987

Structure parameters

• Formula: C17 H14 Cl N3 O
• Calculated formula: C17 H14 Cl N3 O
• SMILES: Clc1ccc(n2nc(c(c2)C)C(=O)Nc2ccccc2)cc1
• Title of publication: Formal [4 + 1] Annulation of α-Arylhydrazonoketones and Dimethylsulfoxonium Methylide: One-pot Synthesis of Substituted Pyrazoles and Dihydropyrazoles.
• Authors of publication: Zhang, Qian; Yu, Mangfei; Yuan, Jingwen; Zhang, Rui; Liang, Yongjiu; Tian, Jiamei; Dong, Dewen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6036 - 6041
• a: 6.4015 ± 0.0005 Å
• b: 14.5239 ± 0.0011 Å
• c: 15.7276 ± 0.0013 Å
• α: 90°
• β: 93.4818 ± 0.0015°
• γ: 90°
• Cell volume: 1459.6 ± 0.2 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191.5 K
• Number of distinct elements: 5
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No