Information card for entry 2218739

Structure parameters

• Chemical name: Ethyl 4-(3-butyrylthioureido)benzoate
• Formula: C14 H18 N2 O3 S
• Calculated formula: C14 H18 N2 O3 S
• SMILES: S=C(NC(=O)CCC)Nc1ccc(cc1)C(=O)OCC
• Title of publication: Ethyl 4-(3-butyrylthioureido)benzoate
• Authors of publication: Saeed, Sohail; Bhatti, Moazzam Hussain; Tahir, Muhammad Kalim; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1369
• a: 7.9817 ± 0.0004 Å
• b: 9.8843 ± 0.0006 Å
• c: 11.0759 ± 0.0006 Å
• α: 114.472 ± 0.006°
• β: 101.156 ± 0.004°
• γ: 102.277 ± 0.005°
• Cell volume: 737.15 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes