Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503122
Preview
Coordinates | 1503122.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | H2N-{L-Leu-L-Leu-[(S,S)-Ac5c(dOM)]}4-OMe |
---|---|
Formula | C84 H151 N13 O22 |
Calculated formula | C84 H151 N13 O22 |
SMILES | N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)OC.O=CN(C)C |
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 | 11.2535 ± 0.0009 Å |
b | 11.6895 ± 0.0009 Å |
c | 19.1693 ± 0.0015 Å |
α | 86.46 ± 0.001° |
β | 80.779 ± 0.001° |
γ | 87.428 ± 0.001° |
Cell volume | 2482.8 ± 0.3 Å3 |
Cell temperature | 240 ± 2 K |
Ambient diffraction temperature | 240 ± 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 | 0.0885 |
Residual factor for significantly intense reflections | 0.0793 |
Weighted residual factors for significantly intense reflections | 0.2193 |
Weighted residual factors for all reflections included in the refinement | 0.2311 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1503122.html
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.