Information card for entry 2219062

Structure parameters

• Chemical name: Ethyl 4-(3-benzoylthioureido)benzoate
• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)Nc1ccc(cc1)C(=O)OCC
• Title of publication: Ethyl 4-(3-benzoylthioureido)benzoate
• Authors of publication: Saeed, Sohail; Bhatti, Moazzam Hussain; Yunus, Uzma; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1485
• a: 9.6018 ± 0.0003 Å
• b: 8.3882 ± 0.0003 Å
• c: 19.3199 ± 0.0006 Å
• α: 90°
• β: 91.393 ± 0.004°
• γ: 90°
• Cell volume: 1555.6 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes