Information card for entry 2235979

Structure parameters

• Chemical name: 3-Acetyl-1-(2,6-dichlorophenyl)thiourea
• Formula: C9 H8 Cl2 N2 O S
• Calculated formula: C9 H8 Cl2 N2 O S
• SMILES: c1(c(cccc1Cl)Cl)NC(=S)NC(=O)C
• Title of publication: 3-Acetyl-1-(2,6-dichlorophenyl)thiourea
• Authors of publication: Kumar, Sharatha; Foro, Sabine; Gowda, B. Thimme
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2307
• a: 7.729 ± 0.001 Å
• b: 8.047 ± 0.001 Å
• c: 10.015 ± 0.001 Å
• α: 88.05 ± 0.01°
• β: 76.39 ± 0.01°
• γ: 66.57 ± 0.01°
• Cell volume: 554.24 ± 0.12 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: 0.0445
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes