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Information card for entry 2242216
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| Coordinates | 2242216.cif |
|---|---|
| Structure factors | 2242216.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Hydroxy-3-(2-methoxyphenyl)-2-trifluoromethyl-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C17 H11 F3 O4 |
| Calculated formula | C17 H11 F3 O4 |
| SMILES | FC(F)(F)c1oc2c(c(=O)c1c1c(OC)cccc1)ccc(O)c2 |
| Title of publication | Structure of 7-hydroxy-3-(2-methoxyphenyl)-2-trifluoromethyl-4<i>H</i>-chromen-4-one |
| Authors of publication | Low, John Nicolson; Gomes, Ligia R.; Gaspar, Alexandra; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1130 - 1134 |
| a | 7.9147 ± 0.0005 Å |
| b | 16.2171 ± 0.0011 Å |
| c | 22.5254 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2891.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199181 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242216 via cif-deposit CGI script. |
2242216.cif 2242216.hkl |
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Users of the data should acknowledge the original authors of the
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