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Information card for entry 4109910
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| Coordinates | 4109910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Fmoc-(Aib)2-TOAC-(Aib)2-TOAC-Aib-OMe 2,2,2-trifuoroethanol disolvate |
|---|---|
| Formula | C60 H89 F6 N9 O14 |
| Calculated formula | C60 H89 F6 N9 O14 |
| SMILES | c12ccccc1c1ccccc1C2COC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC1(CC([N](=O)C(C1)(C)C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC1(CC([N](=O)C(C1)(C)C)(C)C)C(=O)NC(C)(C)C(=O)OC.OCC(F)(F)F.OCC(F)(F)F |
| Title of publication | Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach |
| Authors of publication | Silvia Carlotto; Paola Cimino; Mirco Zerbetto; Lorenzo Franco; Carlo Corvaja; Marco Crisma; Fernando Formaggio; Claudio Toniolo; Antonino Polimeno; Vincenzo Barone |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 11248 - 11258 |
| a | 18.813 ± 0.003 Å |
| b | 17.134 ± 0.003 Å |
| c | 22.355 ± 0.004 Å |
| α | 90° |
| β | 104.37 ± 0.07° |
| γ | 90° |
| Cell volume | 6981 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1142 |
| Residual factor for significantly intense reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.2441 |
| Weighted residual factors for all reflections included in the refinement | 0.2672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178845 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109910.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109910.cif |
| 58688 | 2012-05-29 | cif/ Adding structures of 4109910 via cif-deposit CGI script. |
4109910.cif |
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