Information card for entry 7154843

Structure parameters

• Common name: 5e
• Formula: C20 H25 N O2
• Calculated formula: C20 H25 N O2
• SMILES: c1(=O)cc(cc(CCc2ccccc2)[nH]1)O[C@@H]1[C@H](CCCC1)C
• Title of publication: A stereo configuration-activity study of 3-iodo-4-(2-methylcyclohexyloxy)-6-phenethylpyridin-2(2H)-ones as potency inhibitors of HIV-1 variants.
• Authors of publication: Wu, Shaotong; Yin, Qianqian; Zhao, Liang; Fan, Ningning; Tang, Xiaowan; Zhao, Jianxiong; Sheng, Tao; Guo, Ying; Tian, Chao; Zhang, Zhili; Xu, Weisi; Liu, Zhenming; Jiang, Shibo; Ma, Liying; Liu, Junyi; Wang, Xiaowei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1413 - 1420
• a: 11.71049 ± 0.00013 Å
• b: 11.80555 ± 0.00011 Å
• c: 52.7036 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7286.21 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0451
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No