Information card for entry 7213384

Structure parameters

• Formula: C9 H6 N2 O S2
• Calculated formula: C9 H6 N2 O S2
• SMILES: S1C(/C(=O)NC1=S)=C\c1ncccc1
• Title of publication: Syntheses and characterization of 5-substituted hydantoins and thiazolines—implications for crystal engineering of hydrogen bonded assemblies. Crystal structures † of 5-(2-pyridylmethylene)hydantoin, 5-(2-pyridylmethylene)-2-thiohydantoin, 5-(2-pyridylmethylene)thiazolidine-2,4-dione, 5-(2-pyridylmethylene)rhodanine and 5-(2-pyridylmethylene)pseudothiohydantoin †
• Authors of publication: Chowdhry, Mubarik M.; Mingos, D. Michael P.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3495
• a: 3.8818 ± 0.0007 Å
• b: 11.0381 ± 0.0013 Å
• c: 11.4248 ± 0.0014 Å
• α: 76.449 ± 0.008°
• β: 87.344 ± 0.013°
• γ: 82.699 ± 0.014°
• Cell volume: 471.97 ± 0.12 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: 0.0447
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.1165
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No