Information card for entry 2217429

Structure parameters

• Chemical name: 2-(Dibutylamino)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-7-methyl-6,8- diphenylpyridine[3',4':2,3]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C36 H39 F N4 O S
• Calculated formula: C36 H39 F N4 O S
• SMILES: CCCCN(c1nc2sc3c(c2c(=O)n1c1ccc(cc1)F)C[C@@H](N([C@@H]3c1ccccc1)C)c1ccccc1)CCCC.CCCCN(c1nc2sc3c(c2c(=O)n1c1ccc(cc1)F)C[C@H](N([C@H]3c1ccccc1)C)c1ccccc1)CCCC
• Title of publication: 2-(Dibutylamino)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-7-methyl-6,8-diphenylpyridine[3',4':2,3]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Guo-ping Zeng; Qing Li; Yang-gen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o535 - o535
• a: 13.723 ± 0.004 Å
• b: 9.836 ± 0.003 Å
• c: 24.5496 ± 0.0015 Å
• α: 90°
• β: 101.342 ± 0.002°
• γ: 90°
• Cell volume: 3249 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1086
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes