Information card for entry 2240479

Structure parameters

• Chemical name: 4-Methoxy-<i>N</i>-[(pyrrolidin-1-yl)carbothioyl]benzamide
• Formula: C13 H16 N2 O2 S
• Calculated formula: C13 H16 N2 O2 S
• SMILES: S=C(NC(=O)c1ccc(OC)cc1)N1CCCC1
• Title of publication: Crystal structure of 4-methoxy-<i>N</i>-[(pyrrolidin-1-yl)carbothioyl]benzamide
• Authors of publication: Suhud, Khairi; Heng, Lee Yook; Hasbullah, Siti Aishah; Ahmad, Musa; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o225 - o226
• a: 11.8548 ± 0.0012 Å
• b: 11.4463 ± 0.0011 Å
• c: 9.8317 ± 0.0009 Å
• α: 90°
• β: 93.124 ± 0.003°
• γ: 90°
• Cell volume: 1332.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes