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Information card for entry 7060976
Preview
| Coordinates | 7060976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(2,3-Dichlorophenyl)-3-hydroxy-4H-chromen-4-one |
|---|---|
| Formula | C15 H8 Cl2 O3 |
| Calculated formula | C15 H8 Cl2 O3 |
| SMILES | Clc1c(C2Oc3ccccc3C(=O)C=2O)cccc1Cl |
| Title of publication | X-ray characterization, Hirshfeld surface analysis, DFT calculations, in vitro and in silico lipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones |
| Authors of publication | Ahmed, Muhammad Naeem; Ghias, Mehreen; Shah, Syed Wadood Ali; Shoaib, Mohammad; Tahir, Muhammad Nawaz; Ashfaq, Muhammad; Ibrahim, Mahmoud A. A.; Andleeb, Hina; Gil, Diego M.; Frontera, Antonio |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 42 |
| Pages of publication | 19928 - 19940 |
| a | 11.3596 ± 0.0005 Å |
| b | 14.1923 ± 0.0007 Å |
| c | 8.1555 ± 0.0004 Å |
| α | 90° |
| β | 93.993 ± 0.002° |
| γ | 90° |
| Cell volume | 1311.63 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270478 (current) | 2021-11-06 | cif/ Updating files of 7060975, 7060976, 7060977 Original log message: Adding full bibliography for 7060975--7060977.cif. |
7060976.cif |
| 269388 | 2021-09-30 | cif/ Adding structures of 7060975, 7060976, 7060977 via cif-deposit CGI script. |
7060976.cif |
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Users of the data should acknowledge the original authors of the
structural data.