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Information card for entry 2105592
Preview
| Coordinates | 2105592.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | N-tert-butyloxycarbonyl-L-phenylalanyl-L-leucine benzyl ester |
|---|---|
| Formula | C27 H36 N2 O5 |
| Calculated formula | C27 H36 N2 O5 |
| SMILES | CC(C[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C |
| Title of publication | Structure and molecular modelling of protected dipeptide fragment (Boc–Phe–Leu–OBzl) of enkephalin |
| Authors of publication | Antolić, S.; Teichert, M.; Sheldrick, G.; Kojić-Prodić, B.; Čudić, M.; Horvat, Š. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 6 |
| Pages of publication | 975 - 984 |
| a | 13.706 ± 0.003 Å |
| b | 22.8 ± 0.005 Å |
| c | 30.674 ± 0.006 Å |
| α | 90° |
| β | 97.15 ± 0.03° |
| γ | 90° |
| Cell volume | 9511 ± 4 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105592.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105592.cif |
| 90928 | 2013-11-21 | cif/ Adding structures of 2105592 via cif-deposit CGI script. |
2105592.cif |
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Users of the data should acknowledge the original authors of the
structural data.