Information card for entry 1501665

Structure parameters

• Formula: C18 H17 Cl2 F N4 O
• Calculated formula: C18 H17 Cl2 F N4 O
• SMILES: Clc1ccc(cc1)[C@@H]1Nc2ncnn2[C@@H](C1)c1c(F)cccc1Cl.OC.Clc1ccc(cc1)[C@H]1Nc2ncnn2[C@H](C1)c1c(F)cccc1Cl.OC
• Title of publication: Design, synthesis, and biological evaluation of triazolo-pyrimidine derivatives as novel inhibitors of hepatitis B virus surface antigen (HBsAg) secretion.
• Authors of publication: Yu, Wenquan; Goddard, Cally; Clearfield, Elizabeth; Mills, Courtney; Xiao, Tong; Guo, Haitao; Morrey, John D.; Motter, Neil E.; Zhao, Kang; Block, Timothy M.; Cuconati, Andrea; Xu, Xiaodong
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2011
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 5660 - 5670
• a: 8.1141 ± 0.0006 Å
• b: 10.4273 ± 0.0008 Å
• c: 22.6565 ± 0.0017 Å
• α: 90°
• β: 108.576 ± 0.001°
• γ: 90°
• Cell volume: 1817.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No