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Information card for entry 4023198
Preview
| Coordinates | 4023198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | [(2S,5S)-4-Benzyl-5-hydroxymethyl-3,6-dioxo-piperazin-2-yl]-acetic acid allyl ester |
|---|---|
| Formula | C17 H20 N2 O5 |
| Calculated formula | C17 H20 N2 O5 |
| SMILES | O=C1N(Cc2ccccc2)[C@@H](C(=O)N[C@@H]1CC(=O)OCC=C)CO |
| Title of publication | Synthesis and Conformational Studies of Peptidomimetics Containing a New Bifunctional Diketopiperazine Scaffold Acting as a β-Hairpin Inducer |
| Authors of publication | Ana Sofia M. Ressurreição; Andrea Bordessa; Monica Civera; Laura Belvisi; Cesare Gennari; Umberto Piarulli |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 652 - 660 |
| a | 7.394 ± 0.004 Å |
| b | 10.764 ± 0.019 Å |
| c | 10.8 ± 0.005 Å |
| α | 90° |
| β | 99.71 ± 0.04° |
| γ | 90° |
| Cell volume | 847.2 ± 1.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1348 |
| Weighted residual factors for all reflections included in the refinement | 0.1553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4023198.cif |
| 178410 | 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 4/02/31. |
4023198.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023198.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023198.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023198.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023198.cif |
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