Information card for entry 1558317

Structure parameters

• Formula: C20 H20 F8 N4 O5 S
• Calculated formula: C20 H20 F8 N4 O5 S
• SMILES: S(=O)(=O)(n1nc2CN([C@H]3[C@H](O[C@H](c4c(F)ccc(F)c4)[C@H](C3)[NH3+])C(F)(F)F)Cc2c1)C.FC(F)(F)C(=O)[O-]
• Title of publication: Design, Synthesis, and Evaluation of a Series of Novel Super Long-Acting DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
• Authors of publication: Zhang, Chen; Ye, Fei; Wang, Jianmin; He, Ping; Lei, Ming; Huang, Longbin; Huang, Anbang; Tang, Pingming; Lin, Hongjun; Liao, Yuting; Liang, Yong; Ni, Jia; Yan, Pangke
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2020
• a: 6.12766 ± 0.00015 Å
• b: 20.247 ± 0.0005 Å
• c: 10.0261 ± 0.0002 Å
• α: 90°
• β: 94.623 ± 0.002°
• γ: 90°
• Cell volume: 1239.86 ± 0.05 ų
• Cell temperature: 103.1 K
• Ambient diffraction temperature: 103.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No