Information card for entry 2234202

Structure parameters

• Chemical name: 7-Benzyl-3-(4-fluorophenyl)-2-propylamino-5,6,7,8- tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C25 H25 F N4 O S
• Calculated formula: C25 H25 F N4 O S
• SMILES: s1c2CN(Cc3ccccc3)CCc2c2c1nc(n(c2=O)c1ccc(cc1)F)NCCC
• Title of publication: 7-Benzyl-3-(4-fluorophenyl)-2-propylamino-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: Hu, Hai-Jun; Chen, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1097
• a: 17.921 ± 0.007 Å
• b: 18.427 ± 0.007 Å
• c: 27.114 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8954 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes