Information card for entry 2227911

Structure parameters

• Chemical name: 3-Phenyl-2-(pyrrolidin-1-yl)-5,6-dihydro-8<i>H</i>- thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C19 H19 N3 O S2
• Calculated formula: C19 H19 N3 O S2
• SMILES: s1c2nc(n(c(=O)c2c2CCSCc12)c1ccccc1)N1CCCC1
• Title of publication: 3-Phenyl-2-(pyrrolidin-1-yl)-5,6-dihydro-8<i>H</i>-thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Meng, Shuang-Ming; Xie, Hai; Fan, Yue-Qin; Jing, Bu-qin; Guo, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2403
• a: 8.1484 ± 0.0008 Å
• b: 9.3455 ± 0.0009 Å
• c: 12.1834 ± 0.0012 Å
• α: 73.668 ± 0.001°
• β: 88.629 ± 0.001°
• γ: 79.568 ± 0.001°
• Cell volume: 875.26 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes