Information card for entry 7153064

Structure parameters

• Formula: C16 H12 Cl N3 O
• Calculated formula: C16 H12 Cl N3 O
• SMILES: Clc1cc(O)c(/C=N/c2n[nH]c(c2)c2ccccc2)cc1
• Title of publication: Synthesis, biological evaluation and molecular docking of novel 5-phenyl-1H-pyrazol derivatives as potential BRAF(V600E) inhibitors.
• Authors of publication: Dong, Jing-Jun; Li, Qing-Shan; Wang, Shu-Fu; Li, Cui-Yun; Zhao, Xin; Qiu, Han-Yue; Zhao, Meng-Yue; Zhu, Hai-Liang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 37
• Pages of publication: 6328 - 6337
• a: 15.8817 ± 0.0011 Å
• b: 5.825 ± 0.0004 Å
• c: 16.5782 ± 0.0012 Å
• α: 90°
• β: 117.321 ± 0.002°
• γ: 90°
• Cell volume: 1362.58 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No