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Information card for entry 2243226
Preview
| Coordinates | 2243226.cif |
|---|---|
| Structure factors | 2243226.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>R</i>*, 8<i>S</i>)-2-acetamidooctahydropyrrolizin-4-ium chloride‒<i>N</i>-[(1<i>R</i>, 8<i>S</i>)hexahydro-1<i>H</i>-pyrrolizin-2-yl)acetamide (1/1) |
|---|---|
| Formula | C18 H33 Cl N4 O2 |
| Calculated formula | C18 H33 Cl N4 O2 |
| Title of publication | An unusually short intermolecular N—H···N hydrogen bond in crystals of the hemi-hydrochloride salt of 1-<i>exo</i>-acetamidopyrrolizidine |
| Authors of publication | Bhardwaj, Minakshi; Ai, Qianxiang; Parkin, Sean R.; Grossman, Robert B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 77 - 81 |
| a | 20.2125 ± 0.0008 Å |
| b | 9.6926 ± 0.0004 Å |
| c | 10.1458 ± 0.0003 Å |
| α | 90° |
| β | 100.445 ± 0.001° |
| γ | 90° |
| Cell volume | 1954.74 ± 0.13 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245480 (current) | 2019-12-21 | cif/ hkl/ Adding structures of 2243226 via cif-deposit CGI script. |
2243226.cif 2243226.hkl |
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Users of the data should acknowledge the original authors of the
structural data.