Information card for entry 2240730

Structure parameters

• Chemical name: <i>N</i>-(Propan-2-ylcarbamothioyl)benzamide
• Formula: C11 H14 N2 O S
• Calculated formula: C11 H14 N2 O S
• SMILES: S=C(NC(=O)c1ccccc1)NC(C)C
• Title of publication: Crystal structure of <i>N</i>-(propan-2-ylcarbamothioyl)benzamide
• Authors of publication: Jasinski, Jerry P.; Akkurt, Mehmet; Mohamed, Shaaban K.; Gad, Mohamed A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o56 - o57
• a: 11.2147 ± 0.0004 Å
• b: 5.3988 ± 0.0002 Å
• c: 19.6834 ± 0.0007 Å
• α: 90°
• β: 102.031 ± 0.004°
• γ: 90°
• Cell volume: 1165.57 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0533
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes