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Information card for entry 2020001
Preview
| Coordinates | 2020001.cif |
|---|---|
| Structure factors | 2020001.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4''-bromo-4-fluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-carboxylate |
|---|---|
| Formula | C21 H16 Br F O3 |
| Calculated formula | C21 H16 Br F O3 |
| SMILES | c1(ccc(F)cc1)c1cc(c(c(c1)O)C(=O)OCC)c1ccc(Br)cc1 |
| Title of publication | A chalcone showing positional disorder, two related diarylcyclohexenones showing enantiomeric disorder and a related hydroxyterphenyl, all derived from simple carbonyl precursors |
| Authors of publication | Salian, Vinutha V.; Narayana, Badiadka; Yathirajan, Hemmige S.; Akkurt, Mehmet; Çelik, Ömer; Ersanlı, Cem Cüneyt; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| a | 10.0725 ± 0.0003 Å |
| b | 12.5793 ± 0.0003 Å |
| c | 14.9438 ± 0.0004 Å |
| α | 104.332 ± 0.001° |
| β | 92.467 ± 0.001° |
| γ | 94.565 ± 0.001° |
| Cell volume | 1824.84 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181870 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020001.cif 2020001.hkl |
| 139704 | 2015-06-27 | cif/ hkl/ Adding structures of 2019998, 2019999, 2020000, 2020001 via cif-deposit CGI script. |
2020001.cif 2020001.hkl |
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Users of the data should acknowledge the original authors of the
structural data.