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Information card for entry 4036319
Preview
| Coordinates | 4036319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Boc-Leu-Leu-Aib-(DLeu-Leu-Aib)2-OMe.butanone |
|---|---|
| Formula | C74 H136 N12 O16 |
| Calculated formula | C74 H136 N12 O16 |
| SMILES | O=C(C)CC.C(OC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)(C)C |
| Title of publication | Topological Study of the Structures of Heterochiral Peptides Containing Equal Amounts of l-Leu and d-Leu. |
| Authors of publication | Demizu, Yosuke; Yamashita, Hiroko; Doi, Mitsunobu; Misawa, Takashi; Oba, Makoto; Tanaka, Masakazu; Kurihara, Masaaki |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 17 |
| Pages of publication | 8597 - 8603 |
| a | 10.7549 ± 0.0013 Å |
| b | 14.0615 ± 0.0017 Å |
| c | 14.0682 ± 0.0017 Å |
| α | 90.109 ± 0.002° |
| β | 90.496 ± 0.002° |
| γ | 101.438 ± 0.002° |
| Cell volume | 2085.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036319.cif |
| 234539 | 2019-11-23 | cif/ Adding structures of 4036319 via cif-deposit CGI script. |
4036319.cif |
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Users of the data should acknowledge the original authors of the
structural data.