Information card for entry 2206402

Structure parameters

• Chemical name: 3-(4-Fluorophenyl)-2-(4-methylphenoxy)-5,8,9- trimethylthieno[3',2':5,6]pyrido[4,3-d]pyrimidin-4(3H)-one
• Formula: C25 H20 F N3 O2 S
• Calculated formula: C25 H20 F N3 O2 S
• SMILES: c1(nc2c(c(=O)n1c1ccc(cc1)F)c(C)nc1c2c(c(C)s1)C)Oc1ccc(cc1)C
• Title of publication: 3-(4-Fluorophenyl)-2-(4-methylphenoxy)-5,8,9-trimethylthieno[3',2':5,6]pyrido[4,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zeping Cui; Mingtian Li; Jianchao Liu; Hongwu He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2663 - o2664
• a: 11.0623 ± 0.001 Å
• b: 10.4086 ± 0.0009 Å
• c: 20.2368 ± 0.0015 Å
• α: 90°
• β: 110.737 ± 0.004°
• γ: 90°
• Cell volume: 2179.2 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No