Information card for entry 2223855

Structure parameters

• Chemical name: Ethyl 4-[3-(2-methylbenzoyl)thioureido]benzoate
• Formula: C18 H18 N2 O3 S
• Calculated formula: C18 H18 N2 O3 S
• SMILES: CCOC(=O)c1ccc(cc1)NC(=S)NC(=O)c1ccccc1C
• Title of publication: Ethyl 4-[3-(2-methylbenzoyl)thioureido]benzoate
• Authors of publication: Saeed, Aamer; Rafique, Hummera; Mumtaz, Amara; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2774
• a: 7.4555 ± 0.0003 Å
• b: 7.6311 ± 0.0004 Å
• c: 15.2468 ± 0.0008 Å
• α: 96.456 ± 0.004°
• β: 103.86 ± 0.005°
• γ: 92.908 ± 0.004°
• Cell volume: 834.13 ± 0.07 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: 0.0402
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1001
• 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: Yes
• Has Fobs: Yes