Information card for entry 7156578

Structure parameters

• Formula: C15 H11 Br O3 S
• Calculated formula: C15 H11 Br O3 S
• Title of publication: Direct halosulfenylation of benzo[b]furans: a metal-free synthesis of 3-halo-2-thiobenzo[b]furans.
• Authors of publication: Zhen, Qianqian; Huang, Dayun; Shao, Yinlin; Cheng, Tianxing; Chen, Jiuxi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 9204 - 9210
• a: 7.7178 ± 0.0007 Å
• b: 9.2215 ± 0.0009 Å
• c: 9.9594 ± 0.001 Å
• α: 84.587 ± 0.002°
• β: 86.687 ± 0.003°
• γ: 78.032 ± 0.003°
• Cell volume: 689.78 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No