Information card for entry 2229441

Structure parameters

• Chemical name: 5-Bromo-3-cyclohexylsulfonyl-2-methyl-1-benzofuran
• Formula: C15 H17 Br O3 S
• Calculated formula: C15 H17 Br O3 S
• SMILES: Cc1oc2c(c1S(=O)(=O)C1CCCCC1)cc(cc2)Br
• Title of publication: 5-Bromo-3-cyclohexylsulfonyl-2-methyl-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: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o542
• a: 6.3452 ± 0.0001 Å
• b: 8.2065 ± 0.0001 Å
• c: 14.4866 ± 0.0002 Å
• α: 98.842 ± 0.001°
• β: 97.693 ± 0.001°
• γ: 96.385 ± 0.001°
• Cell volume: 731.951 ± 0.018 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes