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Information card for entry 2019869
Preview
| Coordinates | 2019869.cif |
|---|---|
| Structure factors | 2019869.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-Benzyloxycarbonyl-<i>L</i>-valyl-<i>L</i>-tyrosine methyl ester |
|---|---|
| Formula | C23 H28 N2 O6 |
| Calculated formula | C23 H28 N2 O6 |
| SMILES | Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)OC)cc1 |
| Title of publication | The peptide NCbz-Val-Tyr-OMe and aromatic π–π interactions |
| Authors of publication | Nicholas, Sumesh |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 11.2986 ± 0.0003 Å |
| b | 4.8997 ± 0.0001 Å |
| c | 21.6179 ± 0.0005 Å |
| α | 90° |
| β | 102.636 ± 0.001° |
| γ | 90° |
| Cell volume | 1167.78 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019869.cif 2019869.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019869.cif 2019869.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019869.cif 2019869.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019869.cif 2019869.hkl |
| 132030 | 2015-02-19 | cif/ hkl/ Adding structures of 2019869 via cif-deposit CGI script. |
2019869.cif 2019869.hkl |
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Users of the data should acknowledge the original authors of the
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