Information card for entry 2229082

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-phenylthiourea
• Formula: C11 H13 Cl N2 O S
• Calculated formula: C11 H13 Cl N2 O S
• SMILES: ClCCCC(=O)NC(=S)Nc1ccccc1
• Title of publication: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-phenylthiourea
• Authors of publication: Yamin, Bohari M.; Othman, Nur Eliyanti Ali; Yusof, M. Sukeri M.; Embong, Farhana.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o419
• a: 14.61 ± 0.003 Å
• b: 10.244 ± 0.002 Å
• c: 18.23 ± 0.004 Å
• α: 90°
• β: 112.408 ± 0.004°
• γ: 90°
• Cell volume: 2522.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes