Information card for entry 7241481

Structure parameters

• Formula: C10 H13 N O2 S
• Calculated formula: C10 H13 N O2 S
• SMILES: c1(ccc(cc1)OC)OC(=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: 8.7175 ± 0.0004 Å
• b: 9.9546 ± 0.0004 Å
• c: 12.4668 ± 0.0005 Å
• α: 90°
• β: 99.0234 ± 0.0016°
• γ: 90°
• Cell volume: 1068.47 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No