Information card for entry 2210027

Structure parameters

• Chemical name: 1-(4-Ethoxybenzoyl)-3-o-tolylthiourea
• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• SMILES: S=C(Nc1c(C)cccc1)NC(=O)c1ccc(OCC)cc1
• Title of publication: 1-(4-Ethoxybenzoyl)-3-<i>o</i>-tolylthiourea
• Authors of publication: Hu, Jing-Han; Li, De-Sheng; Cao, Cheng; Wei, Tai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3418 - o3419
• a: 7.734 ± 0.001 Å
• b: 10.198 ± 0.002 Å
• c: 12.314 ± 0.002 Å
• α: 103.94 ± 0.01°
• β: 103.09 ± 0.01°
• γ: 112.03 ± 0.01°
• Cell volume: 817.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes