Information card for entry 1506339

Structure parameters

• Formula: C19 H16 N2 O2 S
• Calculated formula: C19 H16 N2 O2 S
• SMILES: S1C(C)C(=O)n2c(c3ccc(OC)cc3)nc(c3ccccc3)c12
• Title of publication: Imidazo[5,1-b]thiazol-3-ones/thiazin-4-ones: Synthesis and Reactivity Investigation for Library Generation
• Authors of publication: Le Bas, Marie-Delphine H.; McKinley, Neola F.; Hogan, Anne-Marie L.; O'Shea, Donal F.
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 503
• a: 7.706 ± 0.002 Å
• b: 10.338 ± 0.003 Å
• c: 12.191 ± 0.003 Å
• α: 109.742 ± 0.004°
• β: 95.779 ± 0.005°
• γ: 111.614 ± 0.005°
• Cell volume: 821.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No