Information card for entry 1574547

Structure parameters

• 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 ų
• 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