Information card for entry 2218049

Structure parameters

• Chemical name: 2-Methyl-5,6-methylenedioxy-3-phenylsulfonyl-1-benzofuran
• Formula: C16 H12 O5 S
• Calculated formula: C16 H12 O5 S
• SMILES: S(=O)(=O)(c1c2cc3OCOc3cc2oc1C)c1ccccc1
• Title of publication: 2-Methyl-5,6-methylenedioxy-3-phenylsulfonyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o849
• a: 7.4401 ± 0.0003 Å
• b: 8.8505 ± 0.0004 Å
• c: 11.2406 ± 0.0005 Å
• α: 89.801 ± 0.001°
• β: 72.565 ± 0.001°
• γ: 79.257 ± 0.001°
• Cell volume: 692.71 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes