Information card for entry 2217236

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5,7-dimethyl-3-methylsulfanyl-1-benzofuran
• Formula: C17 H15 Br O S
• Calculated formula: C17 H15 Br O S
• SMILES: Brc1ccc(c2oc3c(c2SC)cc(cc3C)C)cc1
• Title of publication: 2-(4-Bromophenyl)-5,7-dimethyl-3-methylsulfanyl-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: 1
• Pages of publication: o148 - o148
• a: 5.2332 ± 0.0001 Å
• b: 10.6602 ± 0.0002 Å
• c: 13.6374 ± 0.0002 Å
• α: 90°
• β: 98.092 ± 0.001°
• γ: 90°
• Cell volume: 753.21 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes