Information card for entry 2235401

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfinyl)-5-chloro-2-methyl-1-benzofuran
• Formula: C15 H10 Br Cl O2 S
• Calculated formula: C15 H10 Br Cl O2 S
• SMILES: c1(c2c(ccc(c2)Cl)oc1C)S(c1ccc(Br)cc1)=O
• Title of publication: 3-(4-Bromophenylsulfinyl)-5-chloro-2-methyl-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: 7
• Pages of publication: o2080
• a: 6.4192 ± 0.0001 Å
• b: 9.9185 ± 0.0002 Å
• c: 11.7755 ± 0.0002 Å
• α: 100.681 ± 0.001°
• β: 92.113 ± 0.001°
• γ: 104.168 ± 0.001°
• Cell volume: 711.67 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes