Information card for entry 2229291

Structure parameters

• Chemical name: 3-[1-(4-Chlorophenyl)ethyl]-1,3-thiazinane-2-thione
• Formula: C12 H14 Cl N S2
• Calculated formula: C12 H14 Cl N S2
• SMILES: Clc1ccc(cc1)C(N1CCCSC1=S)C
• Title of publication: 3-[1-(4-Chlorophenyl)ethyl]-1,3-thiazinane-2-thione
• Authors of publication: Gong, Yuan-Yuan; Zhang, Peng; Wang, Ming-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o514
• a: 11.26 ± 0.002 Å
• b: 11.888 ± 0.002 Å
• c: 18.978 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2540.4 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes