Information card for entry 2015866

Structure parameters

• Common name: Ia
• Chemical name: 6-(4-Fluorophenyl)-8-phenyl-2,3-dihydro-4H-imidazo[5,1-b][1,3]thiazin-4-one
• Formula: C18 H13 F N2 O S
• Calculated formula: C18 H13 F N2 O S
• SMILES: c12n(c(nc1c1ccccc1)c1ccc(F)cc1)C(=O)CCS2
• Title of publication: 6-(4-Fluorophenyl)-8-phenyl-2,3-dihydro-4<i>H</i>-imidazo[5,1-<i>b</i>][1,3]thiazin-4-one: an unusual [6–5] fused-ring system
• Authors of publication: Gallagher, John F.; Le Bas, Marie-Delphine H.; Coleman, Claire M.; O'Shea, Donal F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o160 - o162
• a: 11.5195 ± 0.0013 Å
• b: 8.6516 ± 0.0007 Å
• c: 15.9173 ± 0.0011 Å
• α: 90°
• β: 109.865 ± 0.005°
• γ: 90°
• Cell volume: 1492 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0428
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes