Information card for entry 2212868

Structure parameters

• Chemical name: 1-Benzyl-3-(2-methylbenzoyl)thiourea
• Formula: C16 H16 N2 O S
• Calculated formula: C16 H16 N2 O S
• SMILES: S=C(NCc1ccccc1)NC(=O)c1c(cccc1)C
• Title of publication: 1-Benzyl-3-(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: o1679 - o1680
• a: 7.3342 ± 0.0011 Å
• b: 9.7123 ± 0.0014 Å
• c: 11.2241 ± 0.0015 Å
• α: 110.583 ± 0.011°
• β: 90.787 ± 0.009°
• γ: 104.671 ± 0.01°
• Cell volume: 719.4 ± 0.19 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: 0.035
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes