Information card for entry 2207575

Structure parameters

• Chemical name: 3-(2-Aminophenyl)-2-methylsulfanyl-5,6,7,8- tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C17 H17 N3 O S2
• Calculated formula: C17 H17 N3 O S2
• SMILES: CSc1nc2sc3c(c2c(=O)n1c1ccccc1N)CCCC3
• Title of publication: 3-(2-Aminophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zeng, Xiao-Hua; Wang, Hong-Mei; Luo, Zai-Gang; 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: o4160 - o4161
• a: 11.7686 ± 0.001 Å
• b: 13.4861 ± 0.0011 Å
• c: 11.2137 ± 0.001 Å
• α: 90°
• β: 112.552 ± 0.002°
• γ: 90°
• Cell volume: 1643.7 ± 0.2 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: 0.1097
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes