Information card for entry 2231781

Structure parameters

• Chemical name: 7-Benzyl-3-(4-fluorophenyl)-2-(pyrrolidin-1-yl)-5,6,7,8- tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C26 H25 F N4 O S
• Calculated formula: C26 H25 F N4 O S
• SMILES: s1c2nc(n(c3ccc(F)cc3)c(=O)c2c2c1CN(CC2)Cc1ccccc1)N1CCCC1
• Title of publication: 7-Benzyl-3-(4-fluorophenyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Chen, Hong; Hu, Hai-Jun; Yan, Kai; Dai, Qiu-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2228
• a: 8.132 ± 0.01 Å
• b: 9.736 ± 0.011 Å
• c: 15.54 ± 0.018 Å
• α: 99.742 ± 0.016°
• β: 99.636 ± 0.011°
• γ: 105.551 ± 0.014°
• Cell volume: 1139 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes