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Information card for entry 4123645
Preview
| Coordinates | 4123645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H59 Br N4 O7 |
|---|---|
| Calculated formula | C38 H59 Br N4 O7 |
| SMILES | Brc1ccc(COC(=O)[C@@H]([C@@H]2[C@@H](NC(=O)[C@H](NC(=O)[C@@H]([C@@H]3[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C)CCCC3)CC)C)CCCC2)CC)cc1 |
| Title of publication | Heterogeneous h-bonding in a foldamer helix. |
| Authors of publication | Fisher, Brian F.; Guo, Li; Dolinar, Brian S.; Guzei, Ilia A.; Gellman, Samuel H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 20 |
| Pages of publication | 6484 - 6487 |
| a | 25.5011 ± 0.0004 Å |
| b | 25.5011 ± 0.0004 Å |
| c | 11.0911 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6246.3 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | Cu-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123645.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123645.cif |
| 138220 | 2015-06-05 | cif/ Updating files of 4123639, 4123640, 4123641, 4123642, 4123643, 4123644, 4123645 Original log message: Adding full bibliography for 4123639--4123645.cif. |
4123645.cif |
| 136617 | 2015-05-16 | cif/ Adding structures of 4123645 via cif-deposit CGI script. |
4123645.cif |
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Users of the data should acknowledge the original authors of the
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