Information card for entry 2231216

Structure parameters

• Chemical name: 7-Benzyl-2-[(cyclopropylmethyl)amino]-3-phenyl-5,6,7,8- tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C26 H26 N4 O S
• Calculated formula: C26 H26 N4 O S
• SMILES: c1ccc(cc1)CN1CCc2c(C1)sc1c2c(=O)n(c(n1)NCC1CC1)c1ccccc1
• Title of publication: 7-Benzyl-2-[(cyclopropylmethyl)amino]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Chen, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2191
• a: 18.269 ± 0.005 Å
• b: 27.564 ± 0.007 Å
• c: 18.115 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9122 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes