Information card for entry 2017032

Structure parameters

• Chemical name: 7-(biphenyl-4-yl)-1,3-dimethylpyrido[2,3-<i>d</i>]pyrimidine- 2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C21 H17 N3 O2
• Calculated formula: C21 H17 N3 O2
• SMILES: N1(C(=O)N(C(=O)c2ccc(nc12)c1ccc(cc1)c1ccccc1)C)C
• Title of publication: Four 7-aryl-substituted pyrido[2,3-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-diones: similar molecular structures but different crystal structures
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Hursthouse, Michael B.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o134 - o139
• a: 7.2314 ± 0.0005 Å
• b: 17.5834 ± 0.0018 Å
• c: 12.4864 ± 0.0015 Å
• α: 90°
• β: 97.782 ± 0.008°
• γ: 90°
• Cell volume: 1573.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1569
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes