Information card for entry 2234105

Structure parameters

• Chemical name: <i>N</i>-(2,2-Dimethylpropanoyl)-<i>N</i>'-(2-methoxyphenyl)thiourea
• Formula: C13 H18 N2 O2 S
• Calculated formula: C13 H18 N2 O2 S
• SMILES: S=C(Nc1c(OC)cccc1)NC(=O)C(C)(C)C
• Title of publication: <i>N</i>-(2,2-Dimethylpropanoyl)-<i>N</i>'-(2-methoxyphenyl)thiourea
• Authors of publication: Kadir, Maisara A.; Yamin, Bohari M.; Yusof, M. Sukeri M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1129
• a: 5.9181 ± 0.001 Å
• b: 13.492 ± 0.002 Å
• c: 17.592 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1404.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes