Information card for entry 7241489

Structure parameters

• Formula: C19 H17 N O S
• Calculated formula: C19 H17 N O S
• SMILES: C(=S)(N(C)c1cc(C)ccc1)Oc1cc2ccccc2cc1
• 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: 17.044 ± 0.002 Å
• b: 5.763 ± 0.0007 Å
• c: 18.072 ± 0.002 Å
• α: 90°
• β: 117.231 ± 0.004°
• γ: 90°
• Cell volume: 1578.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1248
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2399
• 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