Information card for entry 2223619

Structure parameters

• Chemical name: 1-(4-Ethoxybenzoyl)-4-(4-methoxyphenyl)thiosemicarbazide
• Formula: C17 H19 N3 O3 S
• Calculated formula: C17 H19 N3 O3 S
• SMILES: CCOc1ccc(cc1)C(=O)NNC(=S)Nc1ccc(cc1)OC
• Title of publication: 1-(4-Ethoxybenzoyl)-4-(4-methoxyphenyl)thiosemicarbazide
• Authors of publication: Khanum, Saira; Farman, Muhammad; Rama, Nasim H.; Hameed, Shahid; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2604 - o2605
• a: 15.40429 ± 0.00013 Å
• b: 9.6712 ± 0.00009 Å
• c: 11.69922 ± 0.00009 Å
• α: 90°
• β: 95.0922 ± 0.0007°
• γ: 90°
• Cell volume: 1736.05 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes