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Information card for entry 7206771
Preview
| Coordinates | 7206771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 O3 |
|---|---|
| Calculated formula | C18 H16 O3 |
| SMILES | c1(ccccc1)C(=O)CC(C(=O)c1ccccc1)C(=O)C |
| Title of publication | Tandem reaction of 1,2-allenic ketone with α-halo ketone or α-halo ester in water: an efficient and sustainable synthesis of 1,3,4′-tricarbonyl compounds |
| Authors of publication | Fan, Xuesen; He, Yan; Cui, Liangyan; Zhang, Xinying; Wang, Jianji |
| Journal of publication | Green Chemistry |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3218 |
| a | 7.9077 ± 0.001 Å |
| b | 10.7341 ± 0.0013 Å |
| c | 17.41 ± 0.002 Å |
| α | 90° |
| β | 93.758 ± 0.001° |
| γ | 90° |
| Cell volume | 1474.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180398 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/67. |
7206771.cif |
| 171447 | 2015-12-11 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries. |
7206771.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206771.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206771.cif |
| 30081 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206771 via cif-deposit CGI script. |
7206771.cif |
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Users of the data should acknowledge the original authors of the
structural data.