Information card for entry 2018962

Structure parameters

• Common name: alogliptin benzoate
• Chemical name: (3<i>R</i>)-1-{3-[(2-Cyanophenyl)methyl]-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}piperidin-3-aminium benzoate
• Formula: C25 H27 N5 O4
• Calculated formula: C25 H27 N5 O4
• SMILES: N1(C(=O)N(C(=CC1=O)N1C[C@@H](CCC1)[NH3+])Cc1c(cccc1)C#N)C.c1(ccccc1)C(=O)[O-]
• Title of publication: Alogliptin and its benzoate salt
• Authors of publication: Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 674 - 678
• a: 8.0666 ± 0.0002 Å
• b: 9.8727 ± 0.0002 Å
• c: 28.4593 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2266.47 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes