Information card for entry 2233155

Structure parameters

• Chemical name: <i>N</i>-(Pyrrolidin-1-ylcarbothioyl)benzamide
• Formula: C12 H14 N2 O S
• Calculated formula: C12 H14 N2 O S
• SMILES: S=C(NC(=O)c1ccccc1)N1CCCC1
• Title of publication: <i>N</i>-(Pyrrolidin-1-ylcarbothioyl)benzamide
• Authors of publication: Al-abbasi, Aisha A.; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o201
• a: 10.3666 ± 0.0004 Å
• b: 14.6008 ± 0.0005 Å
• c: 7.824 ± 0.0003 Å
• α: 90°
• β: 98.446 ± 0.004°
• γ: 90°
• Cell volume: 1171.4 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0413
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes