Information card for entry 7216129

Structure parameters

• Formula: C10 H11 N O3 S
• Calculated formula: C10 H11 N O3 S
• SMILES: S=C(OC)Nc1ccc(cc1)C(=O)OC
• 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: 8.1538 ± 0.0009 Å
• b: 6.8174 ± 0.0008 Å
• c: 18.976 ± 0.002 Å
• α: 90°
• β: 97.586 ± 0.003°
• γ: 90°
• Cell volume: 1045.6 ± 0.2 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: 0.073
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No