Information card for entry 2234317

Structure parameters

• Chemical name: <i>N</i>-(2,6-Dimethylphenyl)-<i>N</i>'-propanoylthiourea
• Formula: C12 H16 N2 O S
• Calculated formula: C12 H16 N2 O S
• SMILES: S=C(NC(=O)CC)Nc1c(cccc1C)C
• Title of publication: <i>N</i>-(2,6-Dimethylphenyl)-<i>N</i>'-propanoylthiourea
• Authors of publication: Yusof, Mohd Sukeri Mohd; Mutalib, Siti Fatimah Abdul; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o982
• a: 7.8069 ± 0.0003 Å
• b: 8.477 ± 0.0003 Å
• c: 10.1426 ± 0.0003 Å
• α: 103.782 ± 0.002°
• β: 90.342 ± 0.002°
• γ: 109.928 ± 0.002°
• Cell volume: 610.07 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0517
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes