Information card for entry 2226102

Structure parameters

• Chemical name: 2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1,3-dithiane
• Formula: C19 H21 Cl O S2
• Calculated formula: C19 H21 Cl O S2
• SMILES: S1C(SCCC1)c1cc(c(Cl)cc1)Cc1ccc(OCC)cc1
• Title of publication: 2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1,3-dithiane
• Authors of publication: Samas, Brian; Préville, Cathy; Thuma, Benjamin A.; Mascitti, Vincent
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1386
• a: 15.8214 ± 0.0003 Å
• b: 12.2444 ± 0.0002 Å
• c: 9.4191 ± 0.0002 Å
• α: 90°
• β: 100.715 ± 0.001°
• γ: 90°
• Cell volume: 1792.89 ± 0.06 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: 0.0369
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes