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Information card for entry 1501770
Preview
| Coordinates | 1501770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Fmoc-TOAC-(Aib)7-OMe |
|---|---|
| Formula | C54 H80 N9 O12 |
| Calculated formula | C54 H80 N9 O12 |
| SMILES | c12ccccc1c1ccccc1C2COC(=O)NC1(CC([N](=O)C(C1)(C)C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC |
| Title of publication | In silico interpretation of cw-ESR at 9 and 95 GHz of mono- and bis- TOAC-labeled Aib-homopeptides in fluid and frozen acetonitrile. |
| Authors of publication | Carlotto, Silvia; Zerbetto, Mirco; Shabestari, Maryam Hashemi; Moretto, Alessandro; Formaggio, Fernando; Crisma, Marco; Toniolo, Claudio; Huber, Martina; Polimeno, Antonino |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 44 |
| Pages of publication | 13026 - 13036 |
| a | 16.086 ± 0.003 Å |
| b | 21.066 ± 0.003 Å |
| c | 18.104 ± 0.003 Å |
| α | 90° |
| β | 100.27 ± 0.07° |
| γ | 90° |
| Cell volume | 6037 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1233 |
| Residual factor for significantly intense reflections | 0.0864 |
| Weighted residual factors for significantly intense reflections | 0.2244 |
| Weighted residual factors for all reflections included in the refinement | 0.2382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501770.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501770.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501770.cif |
| 35119 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501770 via cif-deposit CGI script. |
1501770.cif |
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