Information card for entry 2225974

Structure parameters

• Chemical name: 1-(2-Fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea
• Formula: C17 H17 F N2 O4 S
• Calculated formula: C17 H17 F N2 O4 S
• SMILES: S=C(Nc1ccccc1F)NC(=O)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 1-(2-Fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea
• Authors of publication: Saeed, Aamer; Shaheen, Uzma; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1133
• a: 4.0828 ± 0.0005 Å
• b: 14.042 ± 0.0016 Å
• c: 14.2295 ± 0.0016 Å
• α: 91.092 ± 0.002°
• β: 90.694 ± 0.002°
• γ: 91.712 ± 0.002°
• Cell volume: 815.21 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes