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Information card for entry 4112752
Preview
| Coordinates | 4112752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 O2 |
|---|---|
| Calculated formula | C27 H20 O2 |
| SMILES | O1C(=O)C(c2ccccc2)(c2c(cccc2)C1c1ccccc1)c1ccccc1 |
| Title of publication | Palladium-Catalyzed Reaction of 2-Hydroxy-2-methylpropiophenone with Aryl Bromides: A Unique Multiple Arylation via Successive C-C and C-H Bond Cleavages |
| Authors of publication | Hiroyuki Wakui; Satoshi Kawasaki; Tetsuya Satoh; Masahiro Miura; Masakatsu Nomura |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 8658 - 8659 |
| a | 16.8736 ± 0.0009 Å |
| b | 13.7378 ± 0.0008 Å |
| c | 17.1988 ± 0.0009 Å |
| α | 90° |
| β | 95.827 ± 0.001° |
| γ | 90° |
| Cell volume | 3966.2 ± 0.4 Å3 |
| Cell temperature | 223.2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.577 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112752.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4112752.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112752.cif |
| 65165 | 2012-09-05 | cif/ Adding structures of 4112752 via cif-deposit CGI script. |
4112752.cif |
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Users of the data should acknowledge the original authors of the
structural data.