Information card for entry 7204096

Structure parameters

• Formula: C16 H11 N O3 S2
• Calculated formula: C16 H11 N O3 S2
• SMILES: s1nc(cc1C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: One-step synthesis of 5-acylisothiazoles from furans
• Authors of publication: Guillard, Jérôme; Lamazzi, Christelle; Meth-Cohn, Otto; Rees, Charles W.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1304
• a: 21.714 ± 0.003 Å
• b: 9.2748 ± 0.0008 Å
• c: 15.3842 ± 0.0012 Å
• α: 90°
• β: 101.432 ± 0.009°
• γ: 90°
• Cell volume: 3036.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.099
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No