Information card for entry 7225167

Structure parameters

• Common name: Phase 2
• Chemical name: Sitagliptin L-tartrate Phase 2
• Formula: C20 H21 F6 N5 O7
• Calculated formula: C20 H15 F6 N5 O7.5
• SMILES: Fc1cc(F)c(F)cc1C[C@@H]([NH3+])CC(=O)N1CCn2c(C(F)(F)F)nnc2C1.C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].O
• 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: 7.21076 ± 0.00011 Å
• b: 11.66322 ± 0.00014 Å
• c: 15.64522 ± 0.00015 Å
• α: 99.3299 ± 0.0008°
• β: 98.8646 ± 0.0013°
• γ: 105.99 ± 0.0012°
• Cell volume: 1220.43 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.0759
• Goodness-of-fit parameter for all reflections: 5.91
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No