Information card for entry 2233944

Structure parameters

• Chemical name: 7-Benzyl-3-(4-chlorophenyl)-2-isobutylamino-5,6,7,8- tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C26 H27 Cl N4 O S
• Calculated formula: C26 H27 Cl N4 O S
• SMILES: Clc1ccc(cc1)n1c(nc2c(c3CCN(Cc4ccccc4)Cc3s2)c1=O)NCC(C)C
• Title of publication: 7-Benzyl-3-(4-chlorophenyl)-2-isobutylamino-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; Liao, Quan-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o822
• a: 17.428 ± 0.013 Å
• b: 9.391 ± 0.007 Å
• c: 16.17 ± 0.013 Å
• α: 90°
• β: 111.995 ± 0.007°
• γ: 90°
• Cell volume: 2454 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1084
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes