Information card for entry 2234846

Structure parameters

• Chemical name: 5-Bromo-2-methyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Formula: C16 H13 Br O2 S
• Calculated formula: C16 H13 Br O2 S
• SMILES: c1(c2cc(ccc2oc1C)Br)S(=O)c1ccc(cc1)C
• Title of publication: 5-Bromo-2-methyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1298
• a: 14.347 ± 0.0002 Å
• b: 11.2122 ± 0.0001 Å
• c: 9.6852 ± 0.0001 Å
• α: 90°
• β: 107.556 ± 0.001°
• γ: 90°
• Cell volume: 1485.41 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes