Information card for entry 7204098

Structure parameters

• Formula: C11 H7 N O3 S
• Calculated formula: C11 H7 N O3 S
• SMILES: s1nc(cc1C(=O)c1ccccc1)C(=O)O
• 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: 6.3133 ± 0.0003 Å
• b: 10.9118 ± 0.0007 Å
• c: 15.324 ± 0.002 Å
• α: 90°
• β: 96.85 ± 0.006°
• γ: 90°
• Cell volume: 1048.13 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.1009
• Weighted residual factors for significantly intense reflections: 0.0905
• Goodness-of-fit parameter for all reflections: 1.106
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No