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Information card for entry 7112069
Preview
| Coordinates | 7112069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 F3 N2 O3 |
|---|---|
| Calculated formula | C21 H19 F3 N2 O3 |
| SMILES | C(=O)([C@H](Cc1c2ccccc2[nH]c1c1ccc(cc1)C(F)(F)F)NC(=O)C)OC |
| Title of publication | A mild and selective Pd-mediated methodology for the synthesis of highly fluorescent 2-arylated tryptophans and tryptophan-containing peptides: a catalytic role for Pd0 nanoparticles? |
| Authors of publication | Thomas J. Williams; Alan J. Reay; Adrian C. Whitwood; Ian J. S. Fairlamb |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3052 |
| a | 8.7492 ± 0.0003 Å |
| b | 9.0043 ± 0.0003 Å |
| c | 24.1842 ± 0.0007 Å |
| α | 90° |
| β | 98.9 ± 0.003° |
| γ | 90° |
| Cell volume | 1882.3 ± 0.11 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112069.cif |
| 180234 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20. |
7112069.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112069.cif |
| 104426 | 2014-03-11 | cif/ Adding structures of 7112069, 7112070 via cif-deposit CGI script. |
7112069.cif |
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Users of the data should acknowledge the original authors of the
structural data.