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Information card for entry 4035934
Preview
| Coordinates | 4035934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 N O3 |
|---|---|
| Calculated formula | C11 H13 N O3 |
| SMILES | N(CCOC(=O)c1ccccc1)C(=O)C |
| Title of publication | Mechanistic and Synthetic Implications of the Diol-Ritter Reaction: Unexpected Yet Reversible Pathways in the Regioselective Synthesis of Vicinal-Aminoalcohols. |
| Authors of publication | Ondari, Mark E.; Klosin, Jerzy; Froese, Robert D. J.; Kruper, William R.; MacDonald, Jason; Arriola, Dan J.; Bell, Bruce M.; Briggs, John R.; Kruper, William J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 8 |
| Pages of publication | 4715 - 4722 |
| a | 13.4466 ± 0.0003 Å |
| b | 9.1948 ± 0.0002 Å |
| c | 17.3481 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2144.9 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
4035934.cif |
| 227327 | 2019-11-11 | cif/ Adding structures of 4035934 via cif-deposit CGI script. |
4035934.cif |
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Users of the data should acknowledge the original authors of the
structural data.