Information card for entry 2212867

Structure parameters

• Chemical name: 3-(3-Methoxyphenyl)-1-(2-methylbenzoyl)thiourea
• Formula: C16 H16 N2 O2 S
• Calculated formula: C16 H16 N2 O2 S
• SMILES: N(C(=S)NC(=O)c1c(cccc1)C)c1cc(ccc1)OC
• Title of publication: 3-(3-Methoxyphenyl)-1-(2-methylbenzoyl)thiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1676 - o1678
• a: 6.2912 ± 0.0007 Å
• b: 10.3513 ± 0.0012 Å
• c: 11.5578 ± 0.0013 Å
• α: 94.835 ± 0.009°
• β: 92.621 ± 0.009°
• γ: 97.322 ± 0.009°
• Cell volume: 742.66 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0386
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes