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Information card for entry 4034001
Preview
| Coordinates | 4034001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H23 N O4 |
|---|---|
| Calculated formula | C18 H23 N O4 |
| SMILES | O1[C@@H](N2C(=O)C[C@@H]([C@]2(C1)C(=O)OC)c1ccccc1)C(C)(C)C |
| Title of publication | Synthetic Access to 3-Substituted Pyroglutamic Acids from Tetramate Derivatives of Serine, Threonine, <i>allo</i>-Threonine, and Cysteine. |
| Authors of publication | Bagum, Halima; Christensen, Kirsten E.; Genov, Miroslav; Pretsch, Alexander; Pretsch, Dagmar; Moloney, Mark G. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 16 |
| Pages of publication | 10257 - 10279 |
| a | 8.5022 ± 0.0001 Å |
| b | 9.5737 ± 0.0001 Å |
| c | 21.0075 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1709.96 ± 0.04 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0347 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for all reflections | 0.0923 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0054 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4034001.cif |
| 222565 | 2019-11-04 | cif/ Adding structures of 4033996, 4033997, 4033998, 4033999, 4034000, 4034001, 4034002, 4034003, 4034004, 4034005, 4034006 via cif-deposit CGI script. |
4034001.cif |
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Users of the data should acknowledge the original authors of the
structural data.