Information card for entry 2022729

Structure parameters

• Chemical name: (<i>S</i>)-2-Butyl <i>N</i>-(4-nitrophenyl)thiocarbamate
• Formula: C11 H14 N2 O3 S
• Calculated formula: C11 H14 N2 O3 S
• Title of publication: Enanti-opure (<i>S</i>)-butan-2-yl <i>N</i>-(4-<i>x</i>-phen-yl)thio-carbamates, <i>x</i> = NO₂, OCH₃, F, and Cl.
• Authors of publication: Kaminsky, Werner; Kaganyuk, Max
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 386 - 391
• a: 16.052 ± 0.002 Å
• b: 4.7635 ± 0.0006 Å
• c: 16.853 ± 0.002 Å
• α: 90°
• β: 101.702 ± 0.008°
• γ: 90°
• Cell volume: 1261.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes