Information card for entry 2216573

Structure parameters

• Chemical name: 1-(2,6-Dimethylphenyl)-3-(3,4,5-tirmethoxybenzoyl)thiourea
• Formula: C19 H22 N2 O4 S
• Calculated formula: C19 H22 N2 O4 S
• SMILES: S=C(NC(=O)c1cc(OC)c(OC)c(OC)c1)Nc1c(cccc1C)C
• Title of publication: 1-(2,6-Dimethylphenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea
• Authors of publication: Hai-Tang Du; Hai-Jun Du; Ming Lu; Li-Li Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4827 - o4827
• a: 11.61 ± 0.003 Å
• b: 7.4556 ± 0.0017 Å
• c: 22.085 ± 0.005 Å
• α: 90°
• β: 102.753 ± 0.004°
• γ: 90°
• Cell volume: 1864.5 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes