Information card for entry 2212917

Structure parameters

• Chemical name: (E)-O-Methyl N-(4-methylphenyl)thiocarbamate
• Formula: C9 H11 N O S
• Calculated formula: C9 H11 N O S
• SMILES: S=C(OC)Nc1ccc(cc1)C
• Title of publication: (<i>E</i>)-<i>O</i>-Methyl <i>N</i>-(4-methylphenyl)thiocarbamate
• Authors of publication: Ho, Soo Yei; Kuan, Fong Sheen; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1723 - o1724
• a: 7.4559 ± 0.0007 Å
• b: 11.226 ± 0.001 Å
• c: 11.4173 ± 0.001 Å
• α: 93.59 ± 0.002°
• β: 97.398 ± 0.002°
• γ: 96.247 ± 0.002°
• Cell volume: 939.19 ± 0.15 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: 0.057
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.148
• 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: Yes