Information card for entry 2022234

Structure parameters

• Chemical name: (5-Bromo-3-hydroxybenzofuran-2-yl)(4-chlorophenyl)methanone
• Formula: C15 H8 Br Cl O3
• Calculated formula: C15 H8 Br Cl O3
• SMILES: o1c(c(c2cc(ccc12)Br)O)C(=O)c1ccc(cc1)Cl
• 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: 26.4034 ± 0.001 Å
• b: 3.9818 ± 0.0001 Å
• c: 26.2773 ± 0.001 Å
• α: 90°
• β: 104.605 ± 0.004°
• γ: 90°
• Cell volume: 2673.35 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes