Information card for entry 7213382

Structure parameters

• Formula: C9 H7 N3 O S
• Calculated formula: C9 H7 N3 O S
• SMILES: N1C(=S)NC(=O)C\1=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: 4.709 ± 0.003 Å
• b: 10.278 ± 0.004 Å
• c: 18.676 ± 0.011 Å
• α: 90°
• β: 92.11 ± 0.05°
• γ: 90°
• Cell volume: 903.3 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.0968
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No