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Information card for entry 2241102
Preview
| Coordinates | 2241102.cif |
|---|---|
| Structure factors | 2241102.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Phenyl (<i>S</i>)-2-[(<i>S</i>)-(1-{2-[(<i>S</i>)-(1-{[(<i>tert</i>-butoxy)carbonyl]amino}bicyclo[2.2.2]octan-2-yl)formamido]propanamido}bicyclo[2.2.2]octan-2-yl)formamido]-3-phenylpropanoate chloroform monosolvate |
|---|---|
| Formula | C43 H57 Cl3 N4 O7 |
| Calculated formula | C43 H57 Cl3 N4 O7 |
| SMILES | O(C(C)(C)C)C(=O)NC12CCC(CC1)C[C@@H]2C(=O)N[C@@H](C)C(=O)NC12CCC(CC1)C[C@@H]2C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.C(Cl)(Cl)Cl |
| Title of publication | Crystal structure of Boc-(<i>S</i>)-ABOC-(<i>S</i>)-Ala-(<i>S</i>)-ABOC-(<i>S</i>)-Phe-OBn chloroform monosolvate |
| Authors of publication | Wenger, Emmanuel; Moulat, Laure; Legrand, Baptiste; Amblard, Muriel; Calmès, Monique; Didierjean, Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1193 - 1195 |
| a | 9.2194 ± 0.0006 Å |
| b | 10.8908 ± 0.0006 Å |
| c | 11.8698 ± 0.0007 Å |
| α | 63.489 ± 0.002° |
| β | 86.467 ± 0.002° |
| γ | 89.069 ± 0.002° |
| Cell volume | 1064.38 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241102.cif 2241102.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241102.cif 2241102.hkl |
| 158357 | 2015-09-26 | cif/ hkl/ Adding structures of 2241102 via cif-deposit CGI script. |
2241102.cif 2241102.hkl |
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Users of the data should acknowledge the original authors of the
structural data.