Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1511872
Preview
Coordinates | 1511872.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Peptide |
---|---|
Formula | C42 H60 N6 O12 |
Calculated formula | C42 H57 N6 O12 |
SMILES | COC(=O)C(NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)(C)C)(C)C.CCOC(=O)C.O |
Title of publication | Carboxamide versus Sulfonamide in Peptide Backbone Folding: A Case Study with a Hetero Foldamer |
Authors of publication | Ramesh, Veera V. E.; Kale, Sangram S.; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J. |
Journal of publication | Organic Letters |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 7 |
Pages of publication | 1504 |
a | 11.3088 ± 0.0006 Å |
b | 15.8114 ± 0.0008 Å |
c | 25.101 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4488.3 ± 0.4 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.068 |
Residual factor for significantly intense reflections | 0.0617 |
Weighted residual factors for significantly intense reflections | 0.1509 |
Weighted residual factors for all reflections included in the refinement | 0.1555 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
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/1511872.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.