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Information card for entry 2244148
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| Coordinates | 2244148.cif |
|---|---|
| Structure factors | 2244148.hkl |
| Original IUCr paper | HTML |
| Common name | Ebastinium hydrogen fumarate |
|---|---|
| Chemical name | 1-[4-(4-<i>tert</i>-Butylphenyl)-4-oxobutyl]-4-(diphenylmethoxy)piperidin-1-ium (<i>E</i>)-3-carboxy-1-hydroxyprop-2-en-1-olate |
| Formula | C36 H43 N O6 |
| Calculated formula | C36 H43 N O6 |
| Title of publication | Synthesis and crystal structure of ebastinium hydrogen fumarate |
| Authors of publication | Priyanka, Prabhakar; Jayanna, Bidarur K.; Kiran Kumar, Haruvegowda; Vinaya; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| a | 27.091 ± 0.003 Å |
| b | 6.2408 ± 0.0005 Å |
| c | 18.685 ± 0.002 Å |
| α | 90° |
| β | 90.975 ± 0.003° |
| γ | 90° |
| Cell volume | 3158.6 ± 0.5 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277317 (current) | 2022-08-19 | cif/ hkl/ Adding structures of 2244148 via cif-deposit CGI script. |
2244148.cif 2244148.hkl |
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Users of the data should acknowledge the original authors of the
structural data.