Information card for entry 2238318

Structure parameters

• Chemical name: 1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea
• Formula: C15 H21 Cl N2 O S
• Calculated formula: C15 H21 Cl N2 O S
• SMILES: CCCCC(C(=O)NC(=S)Nc1ccccc1Cl)CC
• Title of publication: 1-(2-Chlorophenyl)-3-(2-ethylhexanoyl)thiourea
• Authors of publication: Santhakumari, R.; Selvanayagam, S.; Ramamurthi, K.; Radha, N.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1220
• a: 7.264 ± 0.005 Å
• b: 10.056 ± 0.007 Å
• c: 11.935 ± 0.009 Å
• α: 97.748 ± 0.017°
• β: 98.1 ± 0.017°
• γ: 103.72 ± 0.02°
• Cell volume: 825.6 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1277
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.2301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes