Information card for entry 2203232

Structure parameters

• Common name: dimethoxyphenylthiocarbamate
• Chemical name: O-(3,5-dimethoxyphenyl)-N,N-dimethylthiocarbamate
• Formula: C11 H15 N O3 S
• Calculated formula: C11 H15 N O3 S
• SMILES: S=C(Oc1cc(OC)cc(OC)c1)N(C)C
• Title of publication: <i>O</i>-(3,5-Dimethoxyphenyl) <i>N,N</i>-dimethylthiocarbamate
• Authors of publication: Vande Velde, Christophe M. L.; Geise, Herman J.; Blockhuys, Frank
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o199 - o200
• a: 13.113 ± 0.003 Å
• b: 9.999 ± 0.003 Å
• c: 18.474 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2422.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes