Information card for entry 7225166

Structure parameters

• Common name: Phase 1
• Chemical name: Sitagliptin L-tartrate Phase 1
• Formula: C40 H44 F12 N10 O15
• Calculated formula: C40 H44 F12 N10 O15
• 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: 7.2124 Å
• b: 29.0912 Å
• c: 11.686 Å
• α: 90°
• β: 106.181°
• γ: 90°
• Cell volume: 2354.8 ų
• Cell temperature: 119.8 ± 0.3 K
• Ambient diffraction temperature: 119.8 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for significantly intense reflections: 1.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No