Information card for entry 7227706

Structure parameters

• Chemical name: YG-98
• Formula: C21 H17 Br N2 O3
• Calculated formula: C21 H17 Br N2 O3
• SMILES: Brc1ccc(n2ncc3c2C(=C2[C@@](C3)([C@@H](OC2=O)c2cocc2)C)C)cc1
• Title of publication: Design, synthesis, antibacterial and insecticidal activities of novel N-phenylpyrazole fraxinellone hybrid compounds
• Authors of publication: Guo, Yong; Wang, Xiaoguang; Qu, Lailiang; Xu, Shengnan; Zhao, Yi; Xie, Ruoqian; Huang, Mengxing; Zhang, Yanbing
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 11796
• a: 8.5895 ± 0.001 Å
• b: 12.3063 ± 0.001 Å
• c: 9.7721 ± 0.0009 Å
• α: 90°
• β: 111.94 ± 0.013°
• γ: 90°
• Cell volume: 958.15 ± 0.18 ų
• Cell temperature: 295.05 ± 0.1 K
• Ambient diffraction temperature: 295.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No