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Information card for entry 2241261
Preview
| Coordinates | 2241261.cif |
|---|---|
| Structure factors | 2241261.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-<i>N</i>-<i>tert</i>-Butyl-2-[(<i>S</i>)-3-(2-chloro-4-nitrobenzamido)-2-hydroxypropyl]decahydroisoquinoline-3-carboxamide |
|---|---|
| Formula | C24 H35 Cl N4 O5 |
| Calculated formula | C24 H35 Cl N4 O5 |
| Title of publication | Crystal structure and absolute configuration of (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-<i>N</i>-<i>tert</i>-butyl-2-[(<i>S</i>)-3-(2-chloro-4-nitrobenzamido)-2-hydroxypropyl]decahydroisoquinoline-3-carboxamide and (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-<i>N</i>-<i>tert</i>-butyl-2-{(<i>S</i>)-2-[(<i>S</i>)-1-(2-chloro-4-nitrobenzoyl)pyrrolidin-2-yl]-2-hydroxyethyl}decahydroisoquinoline-3-carboxamide |
| Authors of publication | Maxson, Tucker; Bertke, Jeffery A.; Gray, Danielle L.; Mitchell, Douglas A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1401 - 1407 |
| a | 18.8408 ± 0.0007 Å |
| b | 20.2263 ± 0.0008 Å |
| c | 6.7923 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2588.41 ± 0.18 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241261.cif 2241261.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241261.cif 2241261.hkl |
| 169985 | 2015-11-04 | cif/ hkl/ Adding structures of 2241261, 2241262 via cif-deposit CGI script. |
2241261.cif 2241261.hkl |
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Users of the data should acknowledge the original authors of the
structural data.