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Information card for entry 1514337
Preview
| Coordinates | 1514337.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C121 H141 Cl3 N14 O28 |
|---|---|
| Calculated formula | C121 H141 Cl3 N14 O28 |
| SMILES | ClC(Cl)Cl.O(c1c(NC(=O)c2cc(OCC(C)C)c(C(=O)Nc3c(OCC(C)C)cc(Nc4c(N(=O)=O)cc(c(Nc5cc(OCC(C)C)c(NC(=O)c6c(OCC(C)C)cc(c(OCC(C)C)c6)C(=O)Nc6cc7c(nc(cc7OCC(C)C)C(=O)Nc7c(OC)cc8nc(cc(OCC(C)C)c8c7)C(=O)OC)cc6OC)cc5)c4)N(=O)=O)cc3)cc2OCC(C)C)cc2c(OCC(C)C)cc(C(=O)Nc3cc4c(nc(cc4OCC(C)C)C(=O)OC)cc3OC)nc2c1)C |
| Title of publication | Assessing Stabilization through π-π Interactions in Aromatic Oligoamide β-Sheet Foldamers. |
| Authors of publication | Sebaoun, Laure; Kauffmann, Brice; Delclos, Thomas; Maurizot, Victor; Huc, Ivan |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 9 |
| Pages of publication | 2326 - 2329 |
| a | 14.837 ± 0.003 Å |
| b | 18.674 ± 0.004 Å |
| c | 25.801 ± 0.005 Å |
| α | 76.16 ± 0.03° |
| β | 89.61 ± 0.03° |
| γ | 72.57 ± 0.03° |
| Cell volume | 6606 ± 3 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.336 |
| Residual factor for significantly intense reflections | 0.1772 |
| Weighted residual factors for significantly intense reflections | 0.4005 |
| Weighted residual factors for all reflections included in the refinement | 0.4761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| 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. |
1514337.cif |
| 112821 | 2014-05-04 | cif/ Updating files of 1514336, 1514337 Original log message: Adding full bibliography for 1514336--1514337.cif. |
1514337.cif |
| 109485 | 2014-04-15 | cif/ Adding structures of 1514337 via cif-deposit CGI script. |
1514337.cif |
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