Information card for entry 2208706

Structure parameters

• Chemical name: 5-Methyl-2-morphino-3-p-tolyl-8,9,10,11,- tetrahydro-2-benzothieno[2',3':6,5]pyrido[4,3-d]pyrimidin-4(3H)-one
• Formula: C25 H26 N4 O2 S
• Calculated formula: C25 H26 N4 O2 S
• SMILES: Cc1ccc(cc1)n1c(nc2c(c1=O)c(C)nc1c2c2CCCCc2s1)N1CCOCC1
• Title of publication: 5-Methyl-2-morpholino-3-<i>p</i>-tolyl-8,9,10,11-tetrahydro-2-benzothieno[2',3':6,5]pyrido[4,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Chen, He-Lian; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1226 - o1227
• a: 9.5216 ± 0.0009 Å
• b: 11.076 ± 0.001 Å
• c: 12.5294 ± 0.0011 Å
• α: 105.036 ± 0.002°
• β: 101.193 ± 0.002°
• γ: 114.05 ± 0.002°
• Cell volume: 1095.93 ± 0.18 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: 0.0701
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes