Information card for entry 8106203

Structure parameters

• Formula: C10 H12 Cl N O S
• Calculated formula: C10 H12 Cl N O S
• SMILES: Clc1cc(NC(=S)OC(C)C)ccc1
• Title of publication: Crystal structure of N-(3-chlorophenyl)(propan-2-yloxy)carbothioamide, C10H12ClNOS
• Authors of publication: Yeo, Chien Ing; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 523 - 524
• a: 13.2003 ± 0.0012 Å
• b: 6.0448 ± 0.0006 Å
• c: 13.9403 ± 0.0013 Å
• α: 90°
• β: 101.918 ± 0.001°
• γ: 90°
• Cell volume: 1088.36 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No