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Information card for entry 2022234
Preview
| Coordinates | 2022234.cif |
|---|---|
| Structure factors | 2022234.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022234.cif 2022234.hkl |
| 255315 | 2020-08-14 | cif/ hkl/ Adding structures of 2022233, 2022234, 2022235, 2022236 via cif-deposit CGI script. |
2022234.cif 2022234.hkl |
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Users of the data should acknowledge the original authors of the
structural data.