Information card for entry 2235075

Structure parameters

• Chemical name: <i>O</i>-Propyl <i>N</i>-phenylthiocarbamate
• Formula: C10 H13 N O S
• Calculated formula: C10 H13 N O S
• SMILES: S=C(OCCC)Nc1ccccc1
• Title of publication: <i>O</i>-Propyl <i>N</i>-phenylthiocarbamate
• Authors of publication: Sudkaow, Panyapon; Yeo, Chien Ing; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1774
• a: 8.923 ± 0.0004 Å
• b: 9.8752 ± 0.0004 Å
• c: 12.9613 ± 0.0005 Å
• α: 98.037 ± 0.003°
• β: 105.866 ± 0.004°
• γ: 104.533 ± 0.004°
• Cell volume: 1036.46 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes