Information card for entry 7241485

Structure parameters

• Formula: C10 H10 N2 O S
• Calculated formula: C10 H10 N2 O S
• SMILES: CN(C)C(=S)Oc1ccc(C#N)cc1
• 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: 8.4215 ± 0.0003 Å
• b: 14.1614 ± 0.0007 Å
• c: 8.8819 ± 0.0004 Å
• α: 90°
• β: 108.134 ± 0.002°
• γ: 90°
• Cell volume: 1006.65 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No