Information card for entry 2225696

Structure parameters

• Chemical name: Ethyl 2-[3-(4-nitrobenzoyl)thioureido]benzoate
• Formula: C17 H15 N3 O5 S
• Calculated formula: C17 H15 N3 O5 S
• SMILES: S=C(NC(=O)c1ccc(N(=O)=O)cc1)Nc1ccccc1C(=O)OCC
• Title of publication: Ethyl 2-[3-(4-nitrobenzoyl)thioureido]benzoate
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Wong, Wing-Tak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o980
• a: 9.0698 ± 0.0013 Å
• b: 15.778 ± 0.002 Å
• c: 24.889 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3561.7 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes