Information card for entry 2213948

Structure parameters

• Chemical name: 3-Isopropyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C17 H23 N3 O2 S
• Calculated formula: C17 H23 N3 O2 S
• SMILES: CC(n1c(nc2c(c1=O)c1CCCCc1s2)N1CCOCC1)C
• Title of publication: 3-Isopropyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zeng, Xiao-Hua; Zhao, Lan-Hua; Luo, Hong; Long, Ji-Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3004 - o3004
• a: 25.8379 ± 0.0012 Å
• b: 8.0874 ± 0.0006 Å
• c: 20.5316 ± 0.001 Å
• α: 90°
• β: 128.857 ± 0.001°
• γ: 90°
• Cell volume: 3340.9 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes