Information card for entry 2016821

Structure parameters

• Common name: N-benzylthioacetamide
• Chemical name: N-benzylthioacetamide
• Formula: C9 H11 N S
• Calculated formula: C9 H11 N S
• SMILES: S=C(NCc1ccccc1)C
• Title of publication: 3'-Methylacetanilide and <i>N</i>-benzylthioacetamide at low temperature
• Authors of publication: Śmiszek-Lindert, Wioleta; Lindert, Olaf; Nowak, Maria; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o599 - o603
• a: 5.5957 ± 0.0011 Å
• b: 8.2201 ± 0.0016 Å
• c: 19.278 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 886.7 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0657
• 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: No