Information card for entry 4032680

Structure parameters

• Formula: C22 H15 Cl N2 O
• Calculated formula: C22 H15 Cl N2 O
• SMILES: Clc1cc(C(=O)c2c(nn(c2)c2ccccc2)c2ccccc2)ccc1
• Title of publication: Synthesis of 4-Acylpyrazoles from Saturated Ketones and Hydrazones Featured with Multiple C(sp(3))-H Bond Functionalization and C-C Bond Cleavage and Reorganization.
• Authors of publication: Tian, Miaomiao; Shi, Xiaonan; Zhang, Xinying; Fan, Xuesen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7363 - 7372
• a: 9.1818 ± 0.0009 Å
• b: 11.7411 ± 0.0012 Å
• c: 16.5296 ± 0.0014 Å
• α: 90°
• β: 91.51 ± 0.008°
• γ: 90°
• Cell volume: 1781.3 ± 0.3 ų
• Cell temperature: 290.38 ± 0.1 K
• Ambient diffraction temperature: 290.38 ± 0.1 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: 0.069
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No