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Information card for entry 1501544
Preview
| Coordinates | 1501544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H30 N2 O6 |
|---|---|
| Calculated formula | C33 H30 N2 O6 |
| SMILES | N1(C[C@@H]([C@@H](NC(=O)OCC2c3ccccc3c3ccccc23)C1=O)O)c1cccc(c1)C(=O)OC.c1ccccc1 |
| Title of publication | Crystal-State Structural Analysis of Beta-Hydroxy-gamma-Lactam Constrained SER/THR Peptidomimetics |
| Authors of publication | Daniel J. St-Cyr; Thierry Maris; William D. Lubel |
| Journal of publication | Heterocycles |
| Year of publication | 2010 |
| Journal volume | 82 |
| Pages of publication | 729 - 737 |
| a | 4.9653 ± 0.0003 Å |
| b | 13.6703 ± 0.0008 Å |
| c | 20.3533 ± 0.0011 Å |
| α | 90° |
| β | 95.949 ± 0.003° |
| γ | 90° |
| Cell volume | 1374.08 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256943 (current) | 2020-10-02 | cif/1/50/15/ Updated values of the _geom_bond_atom_site_label_* data items in entries 1501544-1501545 to establish relationships between loop packets from different data loops. |
1501544.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501544.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501544.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501544.cif |
| 26745 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 1501544, 1501545 via cif-deposit CGI script. |
1501544.cif |
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Users of the data should acknowledge the original authors of the
structural data.