Information card for entry 2311529

Structure parameters

• Chemical name: <i>N</i>-(3-Methylphenyl)ethoxycarbothioamide
• Formula: C10 H13 N O S
• Calculated formula: C10 H13 N O S
• SMILES: S=C(OCC)Nc1cccc(c1)C
• Title of publication: A new monoclinic polymorph of <i>N</i>-(3-methyl-phen-yl)eth-oxy-carbo-thio-amide: crystal structure and Hirshfeld surface analysis.
• Authors of publication: Jotani, Mukesh M.; Yeo, Chien Ing; Tiekink, Edward R. T.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1889 - 1897
• a: 14.3999 ± 0.0005 Å
• b: 7.0388 ± 0.0003 Å
• c: 19.9725 ± 0.0007 Å
• α: 90°
• β: 91.727 ± 0.003°
• γ: 90°
• Cell volume: 2023.45 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No