Information card for entry 2222791

Structure parameters

• Chemical name: 1-(2-Chloro-5-nitrophenyl)-3-(2,2-dimethylpropanoyl)thiourea
• Formula: C12 H14 Cl N3 O3 S
• Calculated formula: C12 H14 Cl N3 O3 S
• SMILES: C(=O)(NC(=S)Nc1c(ccc(c1)N(=O)=O)Cl)C(C)(C)C
• Title of publication: 1-(2-Chloro-5-nitrophenyl)-3-(2,2-dimethylpropionyl)thiourea
• Authors of publication: Saeed, Aamer; Khera, Rasheed Ahmad; Simpson, Jim; Stanley, Roderick G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1735 - o1736
• a: 9.529 ± 0.002 Å
• b: 6.546 ± 0.002 Å
• c: 22.166 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.6 ± 0.6 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes