Information card for entry 8106999

Structure parameters

• Formula: C17 H20 F2 N4 O3 S
• Calculated formula: C17 H20 F2 N4 O3 S
• Title of publication: This molecule targets at type 2 diabetes - a single crystal study on (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl] tetrahydro-2H-pyran-3-amine (Omarigliptin), C17H20F2N4O3S
• Authors of publication: Wang, Kun-Yan; Yang, Xiao-Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 763 - 765
• a: 6.002 ± 0.0012 Å
• b: 6.765 ± 0.0014 Å
• c: 11.831 ± 0.002 Å
• α: 89.39 ± 0.03°
• β: 86.29 ± 0.03°
• γ: 66.5 ± 0.03°
• Cell volume: 439.55 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No