Information card for entry 2224171

Structure parameters

• Chemical name: 3-(1-Phenylethyl)-1,3-thiazinane-2-thione
• Formula: C12 H15 N S2
• Calculated formula: C12 H15 N S2
• SMILES: S=C1SCCCN1C(C)c1ccccc1
• Title of publication: 3-(1-Phenylethyl)-1,3-thiazinane-2-thione
• Authors of publication: Yan, Fu-feng; Liang, Chong-jia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3066
• a: 7.0169 ± 0.0004 Å
• b: 15.5107 ± 0.0009 Å
• c: 11.0349 ± 0.0007 Å
• α: 90°
• β: 102.391 ± 0.003°
• γ: 90°
• Cell volume: 1173.03 ± 0.12 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes