Information card for entry 1542496

Structure parameters

• Chemical name: 3-(2-Hydroxyethyl)-3-methyl-1-(4-methylbenzoyl)thiourea
• Formula: C12 H16 N2 O2 S
• Calculated formula: C12 H16 N2 O2 S
• SMILES: S=C(N(CCO)C)NC(=O)c1ccc(cc1)C
• Title of publication: 3-(2-Hydroxyethyl)-3-methyl-1-(4-methylbenzoyl)thiourea
• Authors of publication: Jamaludin, Nazzatush Shimar; Halim, Siti Nadiah Abdul; Tiekink, Edward R. T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x152457
• a: 7.351 ± 0.003 Å
• b: 12.452 ± 0.004 Å
• c: 13.423 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes