Information card for entry 8101801

Structure parameters

• Chemical name: O-Methyl N-(o-tolyl)thiocarbamate
• Formula: C9 H11 N O S
• Calculated formula: C9 H11 N O S
• SMILES: S=C(OC)Nc1c(cccc1)C
• Title of publication: Crystal structure of o-methyl N-(o-tolyl)thiocarbamate, SC(OCH~3~) NH(C~6~H~4~CH~3~)
• Authors of publication: F. S. Kuan; P. Tadbuppa; E. R. T. Tiekink
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 393 - 394
• a: 6.8872 ± 0.0017 Å
• b: 8.251 ± 0.002 Å
• c: 9.419 ± 0.002 Å
• α: 114.18 ± 0.005°
• β: 101.572 ± 0.005°
• γ: 98.849 ± 0.005°
• Cell volume: 461.38 ± 0.19 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: 0.055
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No