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Information card for entry 7212731
Preview
| Coordinates | 7212731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,3-dibenzyl-3-hydroxyisoindolin-1-one |
|---|---|
| Chemical name | 2,3-dibenzyl-3-hydroxyisoindolin-1-one |
| Formula | C22 H19 N O2 |
| Calculated formula | C22 H19 N O2 |
| SMILES | N1(C(=O)c2c(C1(O)Cc1ccccc1)cccc2)Cc1ccccc1 |
| Title of publication | Metal-free tandem reaction in water: An efficient and regioselective synthesis of 3-hydroxyisoindolin-1-ones |
| Authors of publication | Zhou, Yu; Zhai, Yun; Li, Jian; Ye, Deju; Jiang, Hualiang; Liu, Hong |
| Journal of publication | Green Chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 1397 |
| a | 9.2376 ± 0.001 Å |
| b | 14.5788 ± 0.0016 Å |
| c | 14.9383 ± 0.0017 Å |
| α | 66.775 ± 0.002° |
| β | 74.994 ± 0.002° |
| γ | 74.785 ± 0.002° |
| Cell volume | 1756.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.122 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.844 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212731.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212731.cif |
| 93257 | 2014-01-12 | cif/ Adding structures of 7212731 via cif-deposit CGI script. |
7212731.cif |
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Users of the data should acknowledge the original authors of the
structural data.