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Information card for entry 4025749
Preview
| Coordinates | 4025749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H13 N O5 |
|---|---|
| Calculated formula | C9 H13 N O5 |
| SMILES | C1(=O)N(CCC(=O)O1)C(=O)OC(C)(C)C |
| Title of publication | Green Synthesis of α,β- and β,β-Dipeptides under Solvent-Free Conditions |
| Authors of publication | José G. Hernández; Eusebio Juaristi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7107 - 7111 |
| a | 10.6573 ± 0.0002 Å |
| b | 9.6225 ± 0.0002 Å |
| c | 11.3219 ± 0.0002 Å |
| α | 90° |
| β | 117.807 ± 0.001° |
| γ | 90° |
| Cell volume | 1026.98 ± 0.04 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for all reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.0543 |
| Weighted residual factors for all reflections included in the refinement | 0.0501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0615 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4025749.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025749.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4025749.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025749.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025749.cif |
| 11554 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025749 via cif-deposit CGI script. |
4025749.cif |
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Users of the data should acknowledge the original authors of the
structural data.