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Information card for entry 4029478
Preview
| Coordinates | 4029478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H55 Cl3 N8 O8 |
|---|---|
| Calculated formula | C47 H55 Cl3 N8 O8 |
| SMILES | Clc1c(n2nnc(c2)c2c(Cl)c(cc(c2)C(=O)OCC(C)C)c2nnn(c2)c2c(Cl)c(NC(=O)C(C)(C)C)cc(c2)C(=O)OCC(C)C)cc(C(=O)OCC(C)C)cc1NC(=O)C(C)(C)C |
| Title of publication | Aromatic triazole foldamers induced by C-h···x (x = f, cl) intramolecular hydrogen bonding. |
| Authors of publication | Shang, Jie; Gallagher, Nolan M.; Bie, Fusheng; Li, Qiaolian; Che, Yanke; Wang, Ying; Jiang, Hua |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 5134 - 5144 |
| a | 47.727 ± 0.009 Å |
| b | 14.35 ± 0.003 Å |
| c | 17.94 ± 0.004 Å |
| α | 90° |
| β | 102.5 ± 0.03° |
| γ | 90° |
| Cell volume | 11996 ± 5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1604 |
| Residual factor for significantly intense reflections | 0.1162 |
| Weighted residual factors for significantly intense reflections | 0.2877 |
| Weighted residual factors for all reflections included in the refinement | 0.3083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.352 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029478.cif |
| 178473 | 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. |
4029478.cif |
| 119213 | 2014-07-05 | cif/ Updating files of 4029478, 4029479 Original log message: Adding full bibliography for 4029478--4029479.cif. |
4029478.cif |
| 114394 | 2014-05-24 | cif/ Adding structures of 4029478 via cif-deposit CGI script. |
4029478.cif |
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