Information card for entry 8105497

Structure parameters

• Formula: C14 H19 N O2 S
• Calculated formula: C14 H19 N O2 S
• Title of publication: Crystal structure of O-hexyl benzoylcarbamothioate, C14H19NO2S
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Garcia, Ariel L. Llanes; Alvarez, Heiddy Márquez; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 6
• Pages of publication: 1469 - 1471
• a: 8.6849 ± 0.001 Å
• b: 18.74 ± 0.002 Å
• c: 10.0465 ± 0.0012 Å
• α: 90°
• β: 112.845 ± 0.003°
• γ: 90°
• Cell volume: 1506.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2023
• 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