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Information card for entry 2242243
Preview
| Coordinates | 2242243.cif |
|---|---|
| Structure factors | 2242243.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>S</i>)-<i>sec</i>-Butylammonium <i>L</i>-tartrate monohydrate |
|---|---|
| Formula | C8 H19 N O7 |
| Calculated formula | C8 H19 N O7 |
| Title of publication | Crystal structure of (<i>S</i>)-<i>sec</i>-butylammonium <small>L</small>-tartrate monohydrate |
| Authors of publication | Publicover, Ernlie A.; Kolwich, Jennifer; Stack, Darcie L.; Doué, Alyssa J.; Ylijoki, Kai E. O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 716 - 719 |
| a | 11.0921 ± 0.001 Å |
| b | 14.8876 ± 0.0014 Å |
| c | 7.207 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1190.13 ± 0.19 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125.12 K |
| Number of distinct elements | 4 |
| 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 | 0.0468 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| 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 |
|---|---|---|---|
| 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. |
2242243.cif 2242243.hkl |
| 199204 | 2017-07-25 | cif/ hkl/ Adding structures of 2242243 via cif-deposit CGI script. |
2242243.cif 2242243.hkl |
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Users of the data should acknowledge the original authors of the
structural data.