Information card for entry 2240423

Structure parameters

• Chemical name: 5-(1,3-Dithian-2-yl)-2<i>H</i>-1,3-benzodioxole
• Formula: C11 H12 O2 S2
• Calculated formula: C11 H12 O2 S2
• SMILES: S1C(SCCC1)c1ccc2OCOc2c1
• Title of publication: Crystal structure of 5-(1,3-dithian-2-yl)-2<i>H</i>-1,3-benzodioxole
• Authors of publication: Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A.; Gozhina, Olga; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o167 - o168
• a: 11.4765 ± 0.0003 Å
• b: 17.5504 ± 0.0004 Å
• c: 11.6397 ± 0.0002 Å
• α: 90°
• β: 104.275 ± 0.001°
• γ: 90°
• Cell volume: 2272.05 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0917
• 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: Yes