Information card for entry 2240054

Structure parameters

• Chemical name: 3-(2-Bromophenylsulfonyl)-2,5,7-trimethyl-1-benzofuran
• Formula: C17 H15 Br O3 S
• Calculated formula: C17 H15 Br O3 S
• SMILES: c1(c2cc(cc(c2oc1C)C)C)S(=O)(=O)c1ccccc1Br
• Title of publication: Crystal structure of 3-(2-bromophenylsulfonyl)-2,5,7-trimethyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1152
• a: 7.8969 ± 0.0002 Å
• b: 8.1489 ± 0.0002 Å
• c: 24.3146 ± 0.0006 Å
• α: 90°
• β: 96.21 ± 0.001°
• γ: 90°
• Cell volume: 1555.49 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes