Information card for entry 2018715

Structure parameters

• Common name: thio urea
• Chemical name: 1-Benzoyl-3-[(2-benzylsulfanyl)phenyl]thiourea
• Formula: C21 H18 N2 O S2
• Calculated formula: C21 H18 N2 O S2
• SMILES: S(c1c(NC(=S)NC(=O)c2ccccc2)cccc1)Cc1ccccc1
• Title of publication: 1-Benzoyl-3-[(2-benzylsulfanyl)phenyl]thiourea
• Authors of publication: Bhattacharjee, Tirtha; Gogoi, Prasanta; Puranik, Vedavati G.; Gawade, Rupesh L.; Barman, Pranjit
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o485 - o487
• a: 19.8574 ± 0.0018 Å
• b: 4.9195 ± 0.0005 Å
• c: 19.6197 ± 0.0018 Å
• α: 90°
• β: 106.089 ± 0.002°
• γ: 90°
• Cell volume: 1841.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes