Information card for entry 2210411

Structure parameters

• Chemical name: 2-Cyclohexylamino-5,6-dimethyl-3-phenyl-3H-thieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C20 H23 N3 O S
• Calculated formula: C20 H23 N3 O S
• SMILES: C1(CCCCC1)Nc1nc2c(c(=O)n1c1ccccc1)c(C)c(C)s2
• Title of publication: 2-Cyclohexylamino-5,6-dimethyl-3-phenyl-3<i>H</i>-thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Aihua Zheng; Jing Xu; Yang-Gen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3710 - o3711
• a: 8.813 ± 0.003 Å
• b: 10.064 ± 0.003 Å
• c: 11.526 ± 0.003 Å
• α: 100.522 ± 0.005°
• β: 99.819 ± 0.005°
• γ: 107.06 ± 0.005°
• Cell volume: 933.2 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes