Information card for entry 2207830

Structure parameters

• Chemical name: 3-Benzyl-2-butylamino-5,6,7,8-tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C21 H25 N3 O S
• Calculated formula: C21 H25 N3 O S
• SMILES: C1CCCc2c1c1c(nc(n(c1=O)Cc1ccccc1)NCCCC)s2
• Title of publication: 3-Benzyl-2-butylamino-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; Cui, Ze-Ping; Ding, Ming-Wu; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o228 - o229
• a: 11.7759 ± 0.0011 Å
• b: 9.2747 ± 0.0009 Å
• c: 18.6871 ± 0.0018 Å
• α: 90°
• β: 107.76 ± 0.002°
• γ: 90°
• Cell volume: 1943.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes