Information card for entry 2224335

Structure parameters

• Chemical name: 6-(4-Fluorophenethyl)-7-imino-3-phenyl-2,3,6,7-tetrahydro-\ 1,3-thiazolo[4,5-<i>d</i>]pyrimidine-2-thione
• Formula: C19 H15 F N4 S2
• Calculated formula: C19 H15 F N4 S2
• SMILES: c1(ccc(cc1)CCn1c(c2c(nc1)N(C(=S)S2)c1ccccc1)=N)F
• Title of publication: 6-(4-Fluorophenethyl)-7-imino-3-phenyl-2,3,6,7-tetrahydro-1,3-thiazolo[4,5-<i>d</i>]pyrimidine-2-thione
• Authors of publication: Liang, Ying; He, Hong-Wu; Yang, Zi-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3098
• a: 8.6449 ± 0.0013 Å
• b: 12.378 ± 0.0019 Å
• c: 16.546 ± 0.003 Å
• α: 90°
• β: 91.531 ± 0.003°
• γ: 90°
• Cell volume: 1769.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes