Information card for entry 2214765

Structure parameters

• Chemical name: 3-Phenyl-2-(pyrrolidin-1-yl)-6,7-dihydro- 5H-cyclopenta[b]thieno[5,4-d]pyrimidin-4(3H)-one
• Formula: C19 H19 N3 O S
• Calculated formula: C19 H19 N3 O S
• SMILES: c12CCCc1sc1c2c(=O)n(c(n1)N1CCCC1)c1ccccc1
• Title of publication: 3-Phenyl-2-(pyrrolidin-1-yl)-6,7-dihydro-5<i>H</i>-cyclopenta[<i>b</i>]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Yang-Gen Hu; Yu-Lu Chen; Ting Xie; Ming-Guo Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3474 - o3475
• a: 23.094 ± 0.003 Å
• b: 8.5709 ± 0.001 Å
• c: 17.271 ± 0.002 Å
• α: 90°
• β: 94.503 ± 0.002°
• γ: 90°
• Cell volume: 3408 ± 0.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes