Information card for entry 2207111

Structure parameters

• Formula: C24 H17 Cl2 N3 O2 S
• Calculated formula: C24 H17 Cl2 N3 O2 S
• SMILES: Cc1c(C)c2c(nc(C)c3c2nc(n(c3=O)c2ccc(cc2)Cl)Oc2ccc(cc2)Cl)s1
• Title of publication: 8-(4-Chlorophenoxy)-7-(4-chlorophenyl)-1,2,5-trimethylthieno[2',3';2,3]pyrido[4,5-<i>d</i>]pyrimidin-6(7<i>H</i>)-one
• Authors of publication: Liu, Jian-Chao; Peng, Hao; Meng, Xiang-Gao; Ding, Ming-Wu; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3259 - o3260
• a: 11.1861 ± 0.0017 Å
• b: 10.3346 ± 0.0016 Å
• c: 19.517 ± 0.003 Å
• α: 90°
• β: 101.377 ± 0.003°
• γ: 90°
• Cell volume: 2211.9 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes