Information card for entry 2022236

Structure parameters

• Chemical name: (4-Bromophenyl)(3-hydroxy-5-iodobenzofuran-2-yl)methanone
• Formula: C15 H8 Br I O3
• Calculated formula: C15 H8 Br I O3
• SMILES: o1c(c(c2cc(ccc12)I)O)C(=O)c1ccc(cc1)Br
• Title of publication: Synthesis, structure and <i>in vitro</i> cytotoxicity testing of some 2-aroylbenzofuran-3-ols
• Authors of publication: Cong, Nguyen Tien; Trang, Huynh Thi Xuan; Dung, Pham Duc; Phuong, Tran Hoang; Trung, Vu Quoc; Dat, Nguyen Dang; Anh, Dang Thi Tuyet; Tuyen, Nguyen Van; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• a: 26.4214 ± 0.0008 Å
• b: 4.76309 ± 0.00013 Å
• c: 46.6213 ± 0.0014 Å
• α: 90°
• β: 106.034 ± 0.003°
• γ: 90°
• Cell volume: 5638.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes