Information card for entry 2017033

Structure parameters

• Chemical name: 7-(4-fluorophenyl)-3-methylpyrido[2,3-<i>d</i>]pyrimidine- 2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C14 H10 F N3 O2
• Calculated formula: C14 H10 F N3 O2
• SMILES: N1C(=O)N(C(=O)c2ccc(nc12)c1ccc(cc1)F)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: 6.7658 ± 0.0008 Å
• b: 12.978 ± 0.002 Å
• c: 13.162 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1472
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes