Information card for entry 1508253

Structure parameters

• Formula: C18 H27 F2 N O5
• Calculated formula: C18 H27 F2 N O5
• SMILES: Fc1c(OCCCCCCN2[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C2)CO)cc(F)cc1
• Title of publication: Design, Synthesis, and Biological Evaluation of N-Alkylated Deoxynojirimycin (DNJ) Derivatives for the Treatment of Dengue Virus Infection.
• Authors of publication: Yu, Wenquan; Gill, Tina; Wang, Lijuan; Du, Yanming; Ye, Hong; Qu, Xiaowang; Guo, Ju-Tao; Cuconati, Andrea; Zhao, Kang; Block, Timothy M.; Xu, Xiaodong; Chang, Jinhong
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2012
• Journal volume: 55
• Journal issue: 13
• Pages of publication: 6061 - 6075
• a: 13.6384 ± 0.0005 Å
• b: 7.1514 ± 0.0003 Å
• c: 19.5985 ± 0.0008 Å
• α: 90°
• β: 101.048 ± 0.001°
• γ: 90°
• Cell volume: 1876.09 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No