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Information card for entry 4029427
Preview
| Coordinates | 4029427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H132 Cl6 N12 O39 |
|---|---|
| Calculated formula | C66 H132 Cl6 N12 O39 |
| SMILES | c12cc3cc(c1)C[NH2+][C@@H](C(C)C)C(=O)N[C@H]1[C@@H](CCCC1)NC(=O)[C@@H]([NH2+]Cc1cc(C[NH2+][C@@H](C(C)C)C(=O)N[C@H]4[C@H](NC(=O)[C@@H]([NH2+]C3)C(C)C)CCCC4)cc(C[NH2+][C@@H](C(C)C)C(=O)N[C@H]3[C@H](NC(=O)[C@@H]([NH2+]C2)C(C)C)CCCC3)c1)C(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O |
| Title of publication | Pseudopeptidic cages as receptors for N-protected dipeptides. |
| Authors of publication | Faggi, Enrico; Moure, Alejandra; Bolte, Michael; Vicent, Cristian; Luis, Santiago V.; Alfonso, Ignacio |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 10 |
| Pages of publication | 4590 - 4601 |
| a | 13.685 ± 0.0007 Å |
| b | 20.3904 ± 0.0014 Å |
| c | 17.52 ± 0.001 Å |
| α | 90° |
| β | 105.773 ± 0.004° |
| γ | 90° |
| Cell volume | 4704.7 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1278 |
| Residual factor for significantly intense reflections | 0.1158 |
| Weighted residual factors for significantly intense reflections | 0.32 |
| Weighted residual factors for all reflections included in the refinement | 0.3353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.265 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178473 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029427.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4029427.cif |
| 115854 | 2014-06-05 | cif/ Updating files of 4029427 Original log message: Adding full bibliography for 4029427.cif. |
4029427.cif |
| 112886 | 2014-05-06 | cif/ Adding structures of 4029427 via cif-deposit CGI script. |
4029427.cif |
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