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Information card for entry 2311384
Preview
| Coordinates | 2311384.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-3-(2,5-Dichlorobenzamido)-2-(2,5-dichlorobenzoyloxy)-4-phenylbutyl]-<i>N</i>-<i>tert</i>-butyldecahydroisoquinoline-3-carboxamide |
|---|---|
| Formula | C38 H43 Cl4 N3 O4 |
| Calculated formula | C38 H43 Cl4 N3 O4 |
| SMILES | C([C@H]([C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)Cl)Cl)OC(=O)c1cc(cc(c1)Cl)Cl)N1[C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)NC(C)(C)C |
| Title of publication | Different intra- and inter-molecular hydrogen-bonding patterns in (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-3-(2,5-<i>X</i><sub>2</sub>-benzamido)-2-(2,5-<i>X</i><sub>2</sub>-benzo-yloxy)-4-phenyl-butyl]-<i>N</i>-<i>tert</i>-butyldeca-hydro-iso-quinoline-3-carboxamides (<i>X</i> = H or Cl): compounds with moderate aspartyl protease inhibition activity. |
| Authors of publication | Cunico, Wilson; Ferreira, Maria de Lourdes G; Wardell, James L.; Harrison, William T. A. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 6 |
| Pages of publication | 913 - 917 |
| a | 10.4539 ± 0.0001 Å |
| b | 15.1917 ± 0.0001 Å |
| c | 24.3677 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3869.9 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245840 (current) | 2019-12-25 | cif/ Adding structures of 2311383, 2311384 via cif-deposit CGI script. |
2311384.cif |
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