Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503120
Preview
| Coordinates | 1503120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Boc-(Leu-Leu-Ac5c[OMe])2-OMe |
|---|---|
| Formula | C44 H78 N6 O11 |
| Calculated formula | C44 H78 N6 O11 |
| SMILES | O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)OC |
| Title of publication | Stabilized alpha-helix-catalyzed enantioselective epoxidation of alpha,beta-unsaturated ketones. |
| Authors of publication | Nagano, Masanobu; Doi, Mitsunobu; Kurihara, Masaaki; Suemune, Hiroshi; Tanaka, Masakazu |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 15 |
| Pages of publication | 3564 - 3566 |
| a | 21.328 ± 0.003 Å |
| b | 21.328 ± 0.003 Å |
| c | 29.108 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 11467 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.1047 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.2649 |
| Weighted residual factors for all reflections included in the refinement | 0.2788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503120.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1503120.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503120.cif |
| 37028 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503120, 1503121, 1503122 via cif-deposit CGI script. |
1503120.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.