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Information card for entry 4029481
Preview
| Coordinates | 4029481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H111 N19 O11 |
|---|---|
| Calculated formula | C58 H111 N19 O11 |
| SMILES | O=C(NC[C@@H](NC(=O)NC[C@H]1N(C(=O)NC[C@H]2N(C(=O)NC[C@H]3N(CCC3)C(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C)CC(C)C)CCC2)CCC1)C(C)C)N[C@H](CNC(=O)N[C@@H](CC(C)C)CNC(=O)NC)C |
| Title of publication | Synthesis and folding propensity of aliphatic oligoureas containing repeats of proline-type units. |
| Authors of publication | Fremaux, Juliette; Kauffmann, Brice; Guichard, Gilles |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5494 - 5502 |
| a | 18.609 ± 0.004 Å |
| b | 20 ± 0.004 Å |
| c | 21.577 ± 0.004 Å |
| α | 90° |
| β | 107.06 ± 0.03° |
| γ | 90° |
| Cell volume | 7677 ± 3 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0827 |
| Weighted residual factors for significantly intense reflections | 0.2159 |
| Weighted residual factors for all reflections included in the refinement | 0.2237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029481.cif |
| 178473 | 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 4/02/94. |
4029481.cif |
| 119181 | 2014-07-05 | cif/ Updating files of 4029480, 4029481 Original log message: Adding full bibliography for 4029480--4029481.cif. |
4029481.cif |
| 114567 | 2014-05-28 | cif/ Adding structures of 4029481 via cif-deposit CGI script. |
4029481.cif |
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Users of the data should acknowledge the original authors of the
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