Information card for entry 2237212

Structure parameters

• Chemical name: 1-(2-Chlorobenzoyl)-3-(pyrimidin-2-yl)thiourea
• Formula: C12 H9 Cl N4 O S
• Calculated formula: C12 H9 Cl N4 O S
• SMILES: C(=O)(NC(=S)Nc1ncccn1)c1c(cccc1)Cl
• Title of publication: 1-(2-Chlorobenzoyl)-3-(pyrimidin-2-yl)thiourea
• Authors of publication: Rauf, M. Khawar; Yaseen, Samad; Ebihara, Masahiro; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o84
• a: 7.167 ± 0.003 Å
• b: 8 ± 0.004 Å
• c: 11.252 ± 0.005 Å
• α: 81.625 ± 0.014°
• β: 74.58 ± 0.012°
• γ: 83.979 ± 0.015°
• Cell volume: 613.8 ± 0.5 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes