Information card for entry 2225219

Structure parameters

• Chemical name: <i>N</i>-(3-chloropropionyl)-<i>N</i>'-phenylthiourea
• Formula: C10 H11 Cl N2 O S
• Calculated formula: C10 H11 Cl N2 O S
• SMILES: ClCCC(=O)NC(=S)Nc1ccccc1
• Title of publication: <i>N</i>-(3-Chloropropionyl)-<i>N</i>'-phenylthiourea
• Authors of publication: Othman, Eliyanti A.; Soh, Siti K. C.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o628
• a: 5.8088 ± 0.0012 Å
• b: 10.467 ± 0.002 Å
• c: 10.66 ± 0.002 Å
• α: 112.811 ± 0.003°
• β: 101.855 ± 0.003°
• γ: 95.483 ± 0.003°
• Cell volume: 573.57 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes