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Information card for entry 1516018
Preview
| Coordinates | 1516018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H30 N4 O7 S2 |
|---|---|
| Calculated formula | C19 H30 N4 O7 S2 |
| SMILES | S1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)OC)C1 |
| Title of publication | Conformation and dynamics of a cyclic disulfide-bridged peptide: effects of temperature and solvent. |
| Authors of publication | Li, Fee; Bravo-Rodriguez, Kenny; Phillips, Charlotte; Seidel, Rüdiger W; Wieberneit, Florian; Stoll, Raphael; Doltsinis, Nikos L.; Sanchez-Garcia, Elsa; Sander, Wolfram |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 13 |
| Pages of publication | 3560 - 3570 |
| a | 5.04229 ± 0.00017 Å |
| b | 18.3451 ± 0.0005 Å |
| c | 12.8083 ± 0.0004 Å |
| α | 90° |
| β | 97.227 ± 0.003° |
| γ | 90° |
| Cell volume | 1175.37 ± 0.06 Å3 |
| Cell temperature | 106 ± 2 K |
| Ambient diffraction temperature | 106 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516018.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516018.cif |
| 113222 | 2014-05-08 | cif/ Adding structures of 1516018 via cif-deposit CGI script. |
1516018.cif |
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Users of the data should acknowledge the original authors of the
structural data.