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Information card for entry 4025983
Preview
| Coordinates | 4025983.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2,2-Dimethyl-propoxycarbonylamino)-2-hydroxy-3-phenyl-propionic acid methyl ester |
|---|---|
| Formula | C15 H21 N O5 |
| Calculated formula | C15 H21 N O5 |
| SMILES | O(C(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C |
| Title of publication | Alkyl 4-Chlorobenzoyloxycarbamates as Highly Effective Nitrogen Source Reagents for the Base-Free, Intermolecular Aminohydroxylation Reaction |
| Authors of publication | Lawrence Harris; Simon P. H. Mee; Richard H. Furneaux; Graeme J. Gainsford; Andreas Luxenburger |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 358 - 372 |
| a | 5.2982 ± 0.0003 Å |
| b | 10.8741 ± 0.0006 Å |
| c | 26.5635 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1530.41 ± 0.16 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025983.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025983.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025983.cif |
| 37392 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025983 via cif-deposit CGI script. |
4025983.cif |
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Users of the data should acknowledge the original authors of the
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