Information card for entry 8105859

Structure parameters

• Formula: C11 H15 N O S
• Calculated formula: C11 H15 N O S
• Title of publication: Crystal structure of N-(3-methylphenyl)(propan-2-yloxy)carbothioamide, C11H15NOS
• Authors of publication: Yeo, Chien Ing; Tiekink, Edward R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 813 - 815
• a: 21.0452 ± 0.0012 Å
• b: 6.1447 ± 0.0004 Å
• c: 17.1892 ± 0.001 Å
• α: 90°
• β: 93.352 ± 0.001°
• γ: 90°
• Cell volume: 2219 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No