Information card for entry 7213383

Structure parameters

• Formula: C9 H6 N2 O2 S
• Calculated formula: C9 H6 N2 O2 S
• SMILES: S1C(/C(=O)NC1=O)=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: 4.9555 ± 0.0008 Å
• b: 8.9958 ± 0.0015 Å
• c: 10.773 ± 0.002 Å
• α: 108.603 ± 0.009°
• β: 95.338 ± 0.012°
• γ: 95.933 ± 0.012°
• Cell volume: 448.65 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.1055
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No