Information card for entry 2212027

Structure parameters

• Chemical name: 5,6-Methylenedioxy-3-methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C16 H12 O4 S
• Calculated formula: C16 H12 O4 S
• SMILES: S(=O)(c1c2cc3OCOc3cc2oc1c1ccccc1)C
• Title of publication: 5,6-Methylenedioxy-3-methylsulfinyl-2-phenylbenzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Hee Kyung; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o519 - o520
• a: 7.4 ± 0.0005 Å
• b: 15.777 ± 0.001 Å
• c: 11.3155 ± 0.0008 Å
• α: 90°
• β: 101.196 ± 0.001°
• γ: 90°
• Cell volume: 1295.94 ± 0.15 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: 0.0516
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes