Information card for entry 2216353

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-2-(2,4-dichlorophenoxy)-5-methyl-8,9,10,11-tetrahydro- 2-benzothieno[2',3':2,3]pyrido[4,5-<i>d</i>]pyrimidin-4(3<i>H</i>)-one dichloromethane solvate
• Formula: C27 H20 Cl5 N3 O2 S
• Calculated formula: C27 H20 Cl5 N3 O2 S
• SMILES: Clc1ccc(cc1)n1c(Oc2ccc(cc2Cl)Cl)nc2c(c1=O)c(C)nc1c2c2CCCCc2s1.ClCCl
• Title of publication: 3-(4-Chlorophenyl)-2-(2,4-dichlorophenoxy)-5-methyl-8,9,10,11-tetrahydro-2-benzothieno[2',3':2,3]pyrido[4,5-<i>d</i>]pyrimidin-4(3<i>H</i>)-one dichloromethane solvate
• Authors of publication: Liu, Jian-Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4571 - o4571
• a: 18.295 ± 0.006 Å
• b: 10.851 ± 0.004 Å
• c: 28.097 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5578 ± 3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1283
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes