Information card for entry 2217229

Structure parameters

• Chemical name: (<i>E</i>)-<i>O</i>-Isopropyl <i>N</i>-(4-nitrophenyl)thiocarbamate
• Formula: C10 H12 N2 O3 S
• Calculated formula: C10 H12 N2 O3 S
• SMILES: S=C(OC(C)C)Nc1ccc(N(=O)=O)cc1
• Title of publication: (<i>E</i>)-<i>O</i>-Isopropyl <i>N</i>-(4-nitrophenyl)thiocarbamate
• Authors of publication: Ellis, Carol A.; Tiekink, Edward R. T.; Zukerman-Schpector, Julio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o345 - o345
• a: 7.42 ± 0.0008 Å
• b: 8.3206 ± 0.0009 Å
• c: 10.0993 ± 0.0011 Å
• α: 111.414 ± 0.004°
• β: 97.877 ± 0.005°
• γ: 94.13 ± 0.005°
• Cell volume: 569.94 ± 0.11 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes