Information card for entry 7216126

Structure parameters

• Formula: C8 H8 N2 O3 S
• Calculated formula: C8 H8 N2 O3 S
• SMILES: S=C(OC)Nc1ccc(N(=O)=O)cc1
• Title of publication: Prevalence of the thioamide {⋯H‒N‒CS}2 synthon—solid-state (X-ray crystallography), solution (NMR) and gas-phase (theoretical) structures of O-methyl-N-aryl-thiocarbamides
• Authors of publication: Ho, Soo Yei; Bettens, Ryan P. A.; Dakternieks, Dainis; Duthie, Andrew; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 113
• Pages of publication: 682
• a: 7.334 ± 0.0006 Å
• b: 7.6604 ± 0.0006 Å
• c: 16.1964 ± 0.0011 Å
• α: 90°
• β: 95.632 ± 0.002°
• γ: 90°
• Cell volume: 905.54 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No