Information card for entry 7204097

Structure parameters

• Formula: C16 H11 N O S2
• Calculated formula: C16 H11 N O S2
• SMILES: s1nc(cc1C(=O)Sc1ccccc1)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: 8.8669 ± 0.0009 Å
• b: 8.9717 ± 0.001 Å
• c: 10.3455 ± 0.0011 Å
• α: 88.032 ± 0.007°
• β: 68.422 ± 0.007°
• γ: 68.794 ± 0.006°
• Cell volume: 708.86 ± 0.14 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: 0.0549
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.1077
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No