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Information card for entry 2020000
Preview
| Coordinates | 2020000.cif |
|---|---|
| Structure factors | 2020000.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (1<i>RS</i>, 6<i>SR</i>)-4-(4-chlorophenyl)-6-[4-(propan-2-yl)phenyl]-2-oxocyclohex-3-ene-1-carboxylate |
|---|---|
| Formula | C23 H23 Cl O3 |
| Calculated formula | C23 H23 Cl O3 |
| 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 | 17.4871 ± 0.0011 Å |
| b | 11.59 ± 0.0008 Å |
| c | 10.0167 ± 0.0007 Å |
| α | 90° |
| β | 95.3 ± 0.002° |
| γ | 90° |
| Cell volume | 2021.5 ± 0.2 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 | 0.091 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020000.cif 2020000.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020000.cif 2020000.hkl |
| 139704 | 2015-06-27 | cif/ hkl/ Adding structures of 2019998, 2019999, 2020000, 2020001 via cif-deposit CGI script. |
2020000.cif 2020000.hkl |
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Users of the data should acknowledge the original authors of the
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