Information card for entry 2235751

Structure parameters

• Chemical name: 3-Acetyl-1-(2,3-dichlorophenyl)thiourea
• Formula: C9 H8 Cl2 N2 O S
• Calculated formula: C9 H8 Cl2 N2 O S
• SMILES: Clc1c(NC(=S)NC(=O)C)cccc1Cl
• Title of publication: 3-Acetyl-1-(2,3-dichlorophenyl)thiourea
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Kumar, Sharatha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2353
• a: 7.8475 ± 0.0006 Å
• b: 9.5987 ± 0.0007 Å
• c: 15.141 ± 0.001 Å
• α: 90.044 ± 0.006°
• β: 91.099 ± 0.006°
• γ: 100.208 ± 0.006°
• Cell volume: 1122.24 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes