Information card for entry 2201932

Structure parameters

• Chemical name: 4-(2-pyridyl)-1H,3H-pyrido[1,2-c]pyrimidine-1,3-dione
• Formula: C13 H9 N3 O2
• Calculated formula: C13 H9 N3 O2
• SMILES: C1(=O)NC(=O)C(c2cccc[n]12)c1ccccn1
• Title of publication: 4-(2-Pyridyl)-1<i>H</i>,2<i>H</i>-pyrido[1,2-<i>c</i>]pyrimidine-1,3-dione
• Authors of publication: Wolska, Irena; Herold, Franciszek; Maj, Marta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o511 - o513
• a: 8.631 ± 0.002 Å
• b: 8.041 ± 0.002 Å
• c: 16.054 ± 0.003 Å
• α: 90°
• β: 103.51 ± 0.03°
• γ: 90°
• Cell volume: 1083.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes