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Information card for entry 4029627
Preview
| Coordinates | 4029627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H29 N5 O7 |
|---|---|
| Calculated formula | C23 H29 N5 O7 |
| SMILES | C(c1ccccc1)OC(=O)c1cn(C[C@H]2[C@H](C)OC(=O)N2C(=O)[C@H](C)NC(=O)OC(C)(C)C)nn1 |
| Title of publication | α,ε-Hybrid Foldamers with 1,2,3-Triazole Rings: Order versus Disorder. |
| Authors of publication | Milli, Lorenzo; Larocca, Michele; Tedesco, Mattia; Castellucci, Nicola; Ghibaudi, Elena; Cornia, Andrea; Calvaresi, Matteo; Zerbetto, Francesco; Tomasini, Claudia |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 5958 - 5969 |
| a | 6.3618 ± 0.0004 Å |
| b | 14.8963 ± 0.0013 Å |
| c | 26.543 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2515.4 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| 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. |
4029627.cif |
| 178475 | 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 4/02/96. |
4029627.cif |
| 119179 | 2014-07-05 | cif/ Updating files of 4029627, 4029628 Original log message: Adding full bibliography for 4029627--4029628.cif. |
4029627.cif |
| 117945 | 2014-06-22 | cif/ Adding structures of 4029627 via cif-deposit CGI script. |
4029627.cif |
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Users of the data should acknowledge the original authors of the
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