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Information card for entry 2240911
Preview
| Coordinates | 2240911.cif |
|---|---|
| Structure factors | 2240911.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-3-[5-Chloro-2-(prop-2-ynyloxy)phenyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C19 H12 Cl F3 O3 |
| Calculated formula | C19 H12 Cl F3 O3 |
| SMILES | Clc1cc(c(OCC#C)cc1)C(=C\C(=O)c1ccc(cc1)C(F)(F)F)\O |
| Title of publication | Crystal structure of (<i>Z</i>)-3-[5-chloro-2-(prop-2-ynyloxy)phenyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one |
| Authors of publication | Dalal, Aarti; Kamboj, Ramesh C.; Kumar, Dinesh; Sharma, Mahender Kumar; Selvarajan, Nagendran |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o556 - o557 |
| a | 8.2203 ± 0.0012 Å |
| b | 9.3822 ± 0.0014 Å |
| c | 12.314 ± 0.0018 Å |
| α | 90.15 ± 0.002° |
| β | 109.201 ± 0.002° |
| γ | 106.212 ± 0.002° |
| Cell volume | 856.5 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0777 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1822 |
| Weighted residual factors for all reflections included in the refinement | 0.1906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240911.cif 2240911.hkl |
| 140995 | 2015-07-08 | cif/ hkl/ Adding structures of 2240911 via cif-deposit CGI script. |
2240911.cif 2240911.hkl |
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Users of the data should acknowledge the original authors of the
structural data.