Information card for entry 7241487

Structure parameters

• Formula: C13 H13 N O S
• Calculated formula: C13 H13 N O S
• SMILES: c1cc2ccccc2cc1OC(=S)N(C)C
• Title of publication: Investigating the solid-state assembly of pharmaceutically-relevant N,N-dimethyl-O-thiocarbamates in the absence of labile hydrogen bonds
• Authors of publication: Tan, Davin; Ng, Zi Xuan; Ganguly, Rakesh; Li, Yongxin; Soo, Han Sen; Mohamed, Sharmarke; García, Felipe
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 11.9751 ± 0.001 Å
• b: 5.8514 ± 0.0005 Å
• c: 8.4304 ± 0.0006 Å
• α: 90°
• β: 103.293 ± 0.003°
• γ: 90°
• Cell volume: 574.9 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No