Information card for entry 2216643

Structure parameters

• Chemical name: 2-Butylamino-3-(4-fluorophenyl)-6,8-diphenyl-3,5,6,8-tetrahydro- 4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
• Formula: C31 H28 F N3 O S2
• Calculated formula: C31 H28 F N3 O S2
• SMILES: CCCCNc1nc2sc3c(c2c(=O)n1c1ccc(cc1)F)C[C@H](S[C@H]3c1ccccc1)c1ccccc1.CCCCNc1nc2sc3c(c2c(=O)n1c1ccc(cc1)F)C[C@@H](S[C@@H]3c1ccccc1)c1ccccc1
• Title of publication: 2-Butylamino-3-(4-fluorophenyl)-6,8-diphenyl-3,5,6,8-tetrahydro-4<i>H</i>-thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4-one
• Authors of publication: Wen-jing Li; Rong Li; Wen-Qin Wang; Ying Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4869 - o4869
• a: 12.943 ± 0.001 Å
• b: 19.2323 ± 0.0015 Å
• c: 11.9433 ± 0.0019 Å
• α: 90°
• β: 107.916 ± 0.002°
• γ: 90°
• Cell volume: 2828.8 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes