Information card for entry 2210925

Structure parameters

• Chemical name: 2-(3,5-Difluorophenoxy)-5-methyl-3-phenyl-8,9,10,11-tetrahydro- 4H-benzo[4',5']thieno[3',2':5,6]pyrido[4,3-d]pyrimidin- 4(3H)-one
• Formula: C26 H19 F2 N3 O2 S
• Calculated formula: C26 H19 F2 N3 O2 S
• SMILES: Fc1cc(cc(c1)F)Oc1nc2c3c(sc4c3CCCC4)nc(c2c(=O)n1c1ccccc1)C
• Title of publication: 2-(3,5-Difluorophenoxy)-5-methyl-3-phenyl-8,9,10,11-tetrahydro-4<i>H</i>-benzo[4',5']thieno[3',2':5,6]pyrido[4,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Ren, Qing-Yun; He, Hong-Wu; Meng, Xiang-Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5029 - o5031
• a: 11.8431 ± 0.0012 Å
• b: 13.249 ± 0.0014 Å
• c: 15.0574 ± 0.0016 Å
• α: 82.536 ± 0.002°
• β: 80.807 ± 0.002°
• γ: 88.738 ± 0.002°
• Cell volume: 2312.5 ± 0.4 ų
• Cell temperature: 298 ± 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: 0.1266
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes