Information card for entry 2230646

Structure parameters

• Chemical name: 1,1-Dibenzyl-3-(3-chlorobenzoyl)thiourea
• Formula: C22 H19 Cl N2 O S
• Calculated formula: C22 H19 Cl N2 O S
• SMILES: S=C(NC(=O)c1cc(Cl)ccc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: 1,1-Dibenzyl-3-(3-chlorobenzoyl)thiourea
• Authors of publication: Md Nasir, Mohd Faizal; Hassan, Ibrahim N.; Yamin, Bohari; Daud, W. R. W; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1742
• a: 9.503 ± 0.004 Å
• b: 9.65 ± 0.004 Å
• c: 12.487 ± 0.005 Å
• α: 72.422 ± 0.008°
• β: 72.869 ± 0.009°
• γ: 69.463 ± 0.008°
• Cell volume: 999.2 ± 0.7 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: 0.1023
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes