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Information card for entry 2021521
Preview
| Coordinates | 2021521.cif |
|---|---|
| Structure factors | 2021521.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-3-(3-<i>tert</i>-butyl-5-bromo-4-hydroxyphenyl)-3-ethoxy-1-phenylpropan-1-one |
|---|---|
| Formula | C21 H24 Br2 O3 |
| Calculated formula | C21 H24 Br2 O3 |
| Title of publication | Hydrogen and halogen bonding in the haloetherification products in chalcone |
| Authors of publication | Asgarova, Aytan R.; Khalilov, Ali N.; Brito, Ivan; Maharramov, Abel M.; Shikhaliyev, Namiq G.; Cisterna, Jonathan; Cárdenas, Alejandro; Gurbanov, Atash V.; Zubkov, Fedor I.; Mahmudov, Kamran T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 9.6342 ± 0.0004 Å |
| b | 19.8082 ± 0.0008 Å |
| c | 11.1545 ± 0.0005 Å |
| α | 90° |
| β | 94.076 ± 0.001° |
| γ | 90° |
| Cell volume | 2123.3 ± 0.16 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213721 (current) | 2019-02-20 | cif/ hkl/ Adding structures of 2021519, 2021520, 2021521 via cif-deposit CGI script. |
2021521.cif 2021521.hkl |
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Users of the data should acknowledge the original authors of the
structural data.