Information card for entry 2015998

Structure parameters

• Chemical name: 3-(4-fluorophenyl)-1,5,7-trimethyl-1,2,3,4- tetrahydropyrido[2,3-d]pyrimidine-2,4-dione
• Formula: C16 H14 F N3 O2
• Calculated formula: C16 H14 F N3 O2
• SMILES: Fc1ccc(N2C(=O)c3c(cc(nc3N(C2=O)C)C)C)cc1
• Title of publication: C—H···O hydrogen-bonding and C—H···π interactions in 3-(4-fluorophenyl)-1,5,7-trimethyl-1,2,3,4-tetrahydropyrido[2,3-<i>d</i>]pyrimidine-2,4-dione
• Authors of publication: Patel, Urmila H.; Patel, Pinal D.; Thakker, Neha
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o337 - o339
• a: 7.358 ± 0.007 Å
• b: 9.377 ± 0.003 Å
• c: 10.758 ± 0.004 Å
• α: 97.53 ± 0.03°
• β: 97.09 ± 0.03°
• γ: 93.96 ± 0.05°
• Cell volume: 727.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes