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Information card for entry 2022236
Preview
| Coordinates | 2022236.cif |
|---|---|
| Structure factors | 2022236.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| 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. |
2022236.cif 2022236.hkl |
| 255315 | 2020-08-14 | cif/ hkl/ Adding structures of 2022233, 2022234, 2022235, 2022236 via cif-deposit CGI script. |
2022236.cif 2022236.hkl |
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Users of the data should acknowledge the original authors of the
structural data.