Information card for entry 7225168

Structure parameters

• Common name: tetrahydrate
• Chemical name: Sitagliptin L-tartrate tetrahydrate
• Formula: C20 H20 F6 N5 O11.227
• Calculated formula: C20 H20 F6 N5 O11.22
• Title of publication: Studies on the crystal structure and arrangement of water in sitagliptinl-tartrate hydrates
• Authors of publication: Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Dušek, Michal; Rohlíček, Jan; Skořepová, Eliška; Brázda, Petr
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 3819
• a: 45.2368 ± 0.0004 Å
• b: 8.2403 ± 0.0004 Å
• c: 7.1817 ± 0.0018 Å
• α: 90°
• β: 95.326 ± 0.004°
• γ: 90°
• Cell volume: 2665.5 ± 0.7 ų
• Cell temperature: 119.98 ± 0.1 K
• Ambient diffraction temperature: 120 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: 0.0716
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for significantly intense reflections: 2.51
• Goodness-of-fit parameter for all reflections included in the refinement: 2.42
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No