Information card for entry 7213391

Structure parameters

• Formula: C9 H7 N3 O S
• Calculated formula: C9 H7 N3 O S
• SMILES: S1C(/C(=O)N=C1N)=C\c1ncccc1
• Title of publication: 15N NMR and crystal structure studies of 5-(2-pyridylmethylene)pseudothiohydantoin;† dipolar dephasing experiments for establishing the preferred tautomer in the solid and solution states
• 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 2
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 2265
• a: 6.6773 ± 0.0014 Å
• b: 8.191 ± 0.002 Å
• c: 9.319 ± 0.002 Å
• α: 71.48 ± 0.015°
• β: 79.503 ± 0.015°
• γ: 73.308 ± 0.015°
• Cell volume: 460.6 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.0942
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No