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Information card for entry 4502463
Preview
| Coordinates | 4502463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H39 N3 O8 |
|---|---|
| Calculated formula | C35 H39 N3 O8 |
| SMILES | c1(ccccc1)[C@@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H]1N(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)O[C@H]1C |
| Title of publication | Pseudopeptides Designed to Form Supramolecular Helixes: The Role of the Stereogenic Centers |
| Authors of publication | Angelici, Gaetano; Castellucci, Nicola; Falini, Giuseppe; Huster, Daniel; Monari, Magda; Tomasini, Claudia |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 923 |
| a | 5.2677 ± 0.0008 Å |
| b | 12.8473 ± 0.0019 Å |
| c | 13.2353 ± 0.0019 Å |
| α | 111.866 ± 0.002° |
| β | 95.348 ± 0.002° |
| γ | 91.591 ± 0.002° |
| Cell volume | 825.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502463.cif |
| 179555 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/24. |
4502463.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502463.cif |
| 36429 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502463 via cif-deposit CGI script. |
4502463.cif |
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Users of the data should acknowledge the original authors of the
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