Information card for entry 2213194

Structure parameters

• Formula: C11 H10 O4 S
• Calculated formula: C11 H10 O4 S
• SMILES: S(=O)(c1c2cc3OCOc3cc2oc1C)C
• Title of publication: 2-Methyl-5,6-methylenedioxy-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Jong Back Lee; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2050 - o2051
• a: 5.0453 ± 0.0005 Å
• b: 12.642 ± 0.001 Å
• c: 16.508 ± 0.002 Å
• α: 90°
• β: 95.556 ± 0.002°
• γ: 90°
• Cell volume: 1047.98 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1069
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes