Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027861
Preview
| Coordinates | 4027861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(2-{(3R)-benzyl-3-[2-(tert-butoxycarbonylamino)-(2R)-propanamido]- 2-oxoazetidin-1-yl}-2-methylpro panamido)-(2R)-propanamide |
|---|---|
| Formula | C26 H41 N5 O7 |
| Calculated formula | C26 H41 N5 O7 |
| SMILES | O=C(N[C@]1(C(=O)N(C(C(=O)N[C@@H](C(=O)N)C)(C)C)C1)Cc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C.OC |
| Title of publication | Chirality-Driven Folding of Short β-Lactam Pseudopeptides |
| Authors of publication | Jesus M. Aizpurua; Claudio Palomo; Eva Balentová; Azucena Jimenez; Elena Andreieff; Maialen Sagartzazu-Aizpurua; José Ignacio Miranda; Anthony Linden |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 224 - 237 |
| a | 9.5901 ± 0.0003 Å |
| b | 10.9851 ± 0.0003 Å |
| c | 13.8555 ± 0.0004 Å |
| α | 90° |
| β | 96.0403 ± 0.0016° |
| γ | 90° |
| Cell volume | 1451.55 ± 0.07 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 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 | 0.0703 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4027861.cif |
| 178457 | 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 4/02/78. |
4027861.cif |
| 93902 | 2014-01-20 | cif/ Adding structures of 4027861 via cif-deposit CGI script. |
4027861.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.