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Information card for entry 1574547
Preview
| Coordinates | 1574547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tyramine barbitalate water ⟨ 1:1:1^+^/1^-^/1 ⟩ |
|---|---|
| Chemical name | 2-(4-Hydroxyphenyl)ethanaminium 5,5-diethyl-2,4,6-trioxotetrahydro-2<i>H</i>-pyrimidin-1-ide monohydrate |
| Formula | C32 H47 N5 O7 |
| Calculated formula | C32 H47 N5 O7 |
| Title of publication | Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective. |
| Authors of publication | Grabowski, Szymon; Nowakowska, Klaudia; Butkiewicz, Helena; Hoser, Anna; Wesełucha-Birczyńska, Aleksandra; Seidler, Tomasz; Moskal, Paulina; Gryl, Marlena |
| Journal of publication | IUCrJ |
| Year of publication | 2025 |
| Journal volume | 12 |
| Journal issue | 3 |
| a | 9.1192 ± 0.0001 Å |
| b | 19.0384 ± 0.0002 Å |
| c | 10.0172 ± 0.0001 Å |
| α | 90° |
| β | 95.648 ± 0.001° |
| γ | 90° |
| Cell volume | 1730.69 ± 0.03 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299443 (current) | 2025-04-29 | cif/ Adding structures of 1574545, 1574546, 1574547, 1574548 via cif-deposit CGI script. |
1574547.cif |
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Users of the data should acknowledge the original authors of the
structural data.