Information card for entry 1551788

Structure parameters

• Common name: <i>N</i>-(3-chloropropionyl)-<i>N</i>'-(4-fluorophenyl)thiourea
• Chemical name: 3-Chloro-<i>N</i>-(4-fluorophenylcarbamothioyl)propanamide
• Formula: C10 H10 Cl F N2 O S
• Calculated formula: C10 H10 Cl F N2 O S
• SMILES: ClCCC(=O)NC(=S)Nc1ccc(F)cc1
• Title of publication: Crystal Structure of N-(3-Chloropropionyl)-N′-(4-fluorophenyl)thiourea
• Authors of publication: ISMAIL, Nur Liyana; YAMIN, Bohari M.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 39
• a: 5.4651 ± 0.0012 Å
• b: 9.033 ± 0.002 Å
• c: 11.894 ± 0.003 Å
• α: 99.814 ± 0.003°
• β: 93.225 ± 0.003°
• γ: 94.621 ± 0.004°
• Cell volume: 575.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No