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Information card for entry 4113951
Preview
| Coordinates | 4113951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 Cl O2 |
|---|---|
| Calculated formula | C23 H19 Cl O2 |
| SMILES | Clc1ccc(C(=O)OC2(c3ccccc3)CC(C2)c2ccccc2)cc1 |
| Title of publication | Palladium-Catalyzed Asymmetric Arylation, Vinylation, and Allenylation of tert-Cyclobutanols via Enantioselective C-C Bond Cleavage |
| Authors of publication | Satoshi Matsumura; Yasunari Maeda; Takahiro Nishimura; Sakae Uemura |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8862 - 8869 |
| a | 16.3301 ± 0.0008 Å |
| b | 6.0079 ± 0.0003 Å |
| c | 19.615 ± 0.001 Å |
| α | 90° |
| β | 107.257 ± 0.001° |
| γ | 90° |
| Cell volume | 1837.79 ± 0.16 Å3 |
| Cell temperature | 296.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
4113951.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. |
4113951.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113951.cif |
| 67227 | 2012-09-20 | cif/ Adding structures of 4113951 via cif-deposit CGI script. |
4113951.cif |
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Users of the data should acknowledge the original authors of the
structural data.