Information card for entry 7216127

Structure parameters

• Formula: C10 H11 N O2 S
• Calculated formula: C10 H11 N O2 S
• SMILES: S=C(OC)Nc1ccc(cc1)C(=O)C
• 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: 5.6059 ± 0.0008 Å
• b: 7.9101 ± 0.0011 Å
• c: 11.9617 ± 0.0013 Å
• α: 99.223 ± 0.003°
• β: 101.517 ± 0.003°
• γ: 100.21 ± 0.004°
• Cell volume: 500.87 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No