Information card for entry 2211357

Structure parameters

• Chemical name: 2-Diethylamino-3-(4-methylphenyl)-1-benzothieno[3,2-d]pyrimidin-4(3H)-one
• Formula: C21 H21 N3 O S
• Calculated formula: C21 H21 N3 O S
• SMILES: c12ccccc1sc1c2nc(n(c1=O)c1ccc(cc1)C)N(CC)CC
• Title of publication: 2-Diethylamino-3-(4-methylphenyl)-1-benzothieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Sheng-Zhen Xu; Hong Luo; Ai-Hua Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5828 - o5829
• a: 19.718 ± 0.003 Å
• b: 12.7157 ± 0.0017 Å
• c: 7.5952 ± 0.001 Å
• α: 90°
• β: 99.419 ± 0.002°
• γ: 90°
• Cell volume: 1878.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes