Information card for entry 2213743

Structure parameters

• Chemical name: 5-Methyl-3-methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1c1ccccc1)C)C
• Title of publication: 5-Methyl-3-methylsulfinyl-2-phenyl-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: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2922 - o2922
• a: 5.3788 ± 0.0005 Å
• b: 8.7492 ± 0.0008 Å
• c: 15.12 ± 0.001 Å
• α: 78.14 ± 0.002°
• β: 85.231 ± 0.002°
• γ: 83.248 ± 0.002°
• Cell volume: 690.26 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes