Information card for entry 2206905

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-5-methyl-2-propylamino-8,9,10,11-tetrahydro- 2-benzothieno[2'3';2,3]pyrido[4,5-d]pyrimidin-4(3H)-one
• Formula: C23 H23 Cl N4 O S
• Calculated formula: C23 H23 Cl N4 O S
• SMILES: CCCNc1nc2c3c(sc4c3CCCC4)nc(c2c(=O)n1c1ccc(cc1)Cl)C
• Title of publication: 3-(4-Chlorophenyl)-5-methyl-2-propylamino-8,9,10,11-tetrahydro-2-benzothieno[2',3';2,3]pyrido[4,5-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Liu, Jian-Chao; Chen, He-Lian; Chen, Ting; He, Hong-Wu; Ding, Ming-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3187 - o3189
• a: 11.8884 ± 0.0006 Å
• b: 13.3784 ± 0.0007 Å
• c: 15.7892 ± 0.0008 Å
• α: 114.054 ± 0.001°
• β: 98.926 ± 0.001°
• γ: 101.335 ± 0.001°
• Cell volume: 2169.42 ± 0.19 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No