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Information card for entry 1555308
Preview
| Coordinates | 1555308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 N O3 |
|---|---|
| Calculated formula | C17 H13 N O3 |
| SMILES | O=C1O[C@@H](c2ccccc12)C[C@H](O)c1ccc(cc1)C#N |
| Title of publication | Dynamic Kinetic Resolution of Phthalides via Asymmetric Transfer Hydrogenation: A Strategy Constructs 1,3-Distereocentered 3-(2-Hydroxy-2-arylethyl)isobenzofuran-1(3H)-one. |
| Authors of publication | Cheng, Tanyu; Ye, Qunqun; Zhao, Qiankun; Liu, Guohua |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 20 |
| Pages of publication | 4972 - 4975 |
| a | 7.1386 ± 0.0001 Å |
| b | 8.0009 ± 0.0001 Å |
| c | 23.6032 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1348.1 ± 0.03 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555308.cif |
| 238457 | 2019-11-24 | cif/ Adding structures of 1555308 via cif-deposit CGI script. |
1555308.cif |
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Users of the data should acknowledge the original authors of the
structural data.