Information card for entry 2207525

Structure parameters

• Chemical name: 3-Isopropyl-2-propoxy-5,6,7,8-tetrahydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C16 H22 N2 O2 S
• Calculated formula: C16 H22 N2 O2 S
• SMILES: c12CCCCc1c1c(nc(n(c1=O)C(C)C)OCCC)s2
• Title of publication: 3-Isopropyl-2-propoxy-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zeng, Xiao-Hua; Yuan, Ju-Zhen; Huang, Nian-Yu; Ding, Ming-Wu; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4336 - o4337
• a: 10.1586 ± 0.0009 Å
• b: 14.4156 ± 0.0013 Å
• c: 11.9245 ± 0.0011 Å
• α: 90°
• β: 113.675 ± 0.002°
• γ: 90°
• Cell volume: 1599.3 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes