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Information card for entry 7054691
Preview
| Coordinates | 7054691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Boc-[Gamma-R-Val]3-NHMe |
|---|---|
| Chemical name | t-Butyloxycarbonyl-[R-gamma-valyl]3-N-methyl amide |
| Formula | C27 H52 N4 O5 |
| Calculated formula | C27 H52 N4 O5 |
| SMILES | O(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NC)C(C)C)C(C)C)C(C)C)C(C)(C)C |
| Title of publication | Structural characterization of folded and extended conformations in peptides containing γ amino acids with proteinogenic side chains: crystal structures of γn, (αγ)nand γγδγ sequences |
| Authors of publication | M. B. Reddy, Madhusudana; Basuroy, K.; Chandrappa, S.; Dinesh, B.; Vasantha, B.; A. Venkatesha, Manjunath; Balaram, P. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 5 |
| Pages of publication | 3319 |
| a | 5.0056 ± 0.0014 Å |
| b | 15.829 ± 0.004 Å |
| c | 20.317 ± 0.005 Å |
| α | 90° |
| β | 93.452 ± 0.018° |
| γ | 90° |
| Cell volume | 1606.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.3121 |
| Residual factor for significantly intense reflections | 0.1433 |
| Weighted residual factors for significantly intense reflections | 0.3135 |
| Weighted residual factors for all reflections included in the refinement | 0.3742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054691.cif |
| 180100 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054691.cif |
| 138809 | 2015-06-07 | cif/ Updating files of 7054687, 7054688, 7054689, 7054690, 7054691, 7054692, 7054693, 7054694, 7054695 Original log message: Adding full bibliography for 7054687--7054695.cif. |
7054691.cif |
| 132062 | 2015-02-19 | cif/ Adding structures of 7054687, 7054688, 7054689, 7054690, 7054691, 7054692, 7054693, 7054694, 7054695 via cif-deposit CGI script. |
7054691.cif |
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Users of the data should acknowledge the original authors of the
structural data.