Information card for entry 2237994

Structure parameters

• Chemical name: 3-Benzoyl-1-[4-(methylsulfanyl)phenyl]thiourea
• Formula: C15 H14 N2 O S2
• Calculated formula: C15 H14 N2 O S2
• SMILES: CSc1ccc(cc1)NC(=S)NC(=O)c1ccccc1
• Title of publication: 3-Benzoyl-1-[4-(methylsulfanyl)phenyl]thiourea
• Authors of publication: de Castro, Rosane; Macedo, Jr, Fernando C.; Brito, Tiago O.; Fátima, Angelo de; Sabino, José R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o923
• a: 5.9131 ± 0.0002 Å
• b: 9.5826 ± 0.0003 Å
• c: 13.3149 ± 0.0004 Å
• α: 96.729 ± 0.001°
• β: 91.533 ± 0.001°
• γ: 94.503 ± 0.001°
• Cell volume: 746.46 ± 0.04 ų
• Cell temperature: 308 ± 2 K
• Ambient diffraction temperature: 308 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes