Information card for entry 2018961

Structure parameters

• Common name: alogliptin
• Chemical name: 2-({6-[(3<i>R</i>)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile
• Formula: C18 H21 N5 O2
• Calculated formula: C18 H21 N5 O2
• SMILES: N#Cc1ccccc1CN1C(=CC(=O)N(C1=O)C)N1CCC[C@H](C1)N
• 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: 8.4528 ± 0.0005 Å
• b: 8.5689 ± 0.0005 Å
• c: 12.4424 ± 0.0007 Å
• α: 87.84 ± 0.005°
• β: 72.284 ± 0.005°
• γ: 87.368 ± 0.008°
• Cell volume: 857.31 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes