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Information card for entry 4037627
Preview
| Coordinates | 4037627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | methyl (Z)-4-(1-hydroxy-4,4-dimethyl-3-oxopent-1-en-1-yl)benzoate |
|---|---|
| Formula | C15 H18 O4 |
| Calculated formula | C15 H18 O4 |
| SMILES | O=C(C(C)(C)C)/C=C(O)/c1ccc(cc1)C(=O)OC |
| Title of publication | Iron-Catalyzed Transfer Hydrogenation in Aged <i>N</i>-Methyl-2-pyrrolidone: Reductive Ring-Opening of 3,5-Disubstituted Isoxazoles and Isoxazolines. |
| Authors of publication | Liu, Xiaochen; Hong, Dongsub; Sapir, Netanel G.; Yang, Wen; Hersh, William H.; Leung, Pak-Hing; Yang, Dingqiao; Chen, Yu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 24 |
| Pages of publication | 16204 - 16213 |
| a | 6.1597 ± 0.0005 Å |
| b | 21.6415 ± 0.0017 Å |
| c | 9.9582 ± 0.0008 Å |
| α | 90° |
| β | 98.754 ± 0.001° |
| γ | 90° |
| Cell volume | 1312.02 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037627.cif |
| 246577 | 2020-01-04 | cif/ Updating files of 4037627 Original log message: Adding full bibliography for 4037627.cif. |
4037627.cif |
| 245137 | 2019-12-14 | cif/ Adding structures of 4037627 via cif-deposit CGI script. |
4037627.cif |
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Users of the data should acknowledge the original authors of the
structural data.