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Information card for entry 2019999
Preview
| Coordinates | 2019999.cif |
|---|---|
| Structure factors | 2019999.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5<i>RS</i>)-3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]cyclohex-2-en-1-one |
|---|---|
| Formula | C21 H21 Cl O |
| Calculated formula | C21 H21 Cl O |
| 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 | 6.6259 ± 0.0008 Å |
| b | 8.6868 ± 0.0011 Å |
| c | 30.472 ± 0.004 Å |
| α | 90° |
| β | 91.765 ± 0.004° |
| γ | 90° |
| Cell volume | 1753.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.114 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| 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 |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019999.cif 2019999.hkl |
| 139704 | 2015-06-27 | cif/ hkl/ Adding structures of 2019998, 2019999, 2020000, 2020001 via cif-deposit CGI script. |
2019999.cif 2019999.hkl |
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Users of the data should acknowledge the original authors of the
structural data.