Information card for entry 2200002

Structure parameters

• Chemical name: 2-(4-Chloro-3-methylphenoxy)-3-(4-chlorophenyl)-5-methyl- 8,9,10,11-tetrahydro-1-benzothieno[2',3':2,3]pyrido[4,5-d]pyrimidin-4(3H)-one
• Formula: C28 H23 Cl4 N3 O2 S
• Calculated formula: C28 H23 Cl4 N3 O2 S
• SMILES: C1CCCc2c1sc1c2c2c(c(C)n1)c(=O)n(c(n2)Oc1ccc(c(c1)C)Cl)c1ccc(cc1)Cl.C(Cl)Cl
• Title of publication: 2-(4-Chloro-3-methylphenoxy)-3-(4-chlorophenyl)-5-methyl-8,9,10,11-tetrahydro-1-benzothieno[2',3':2,3]pyrido[4,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one dichloromethane solvate
• Authors of publication: Liu, Jian-Chao; He, Hong-Wu; Ding, Ming-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3686 - o3687
• a: 18.564 ± 0.003 Å
• b: 10.6834 ± 0.0017 Å
• c: 28.51 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5654.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1142
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes