Information card for entry 2018390

Structure parameters

• Common name: dimethylammonium orotate‒orotic acid (3/1)
• Chemical name: tris(dimethylammonium) tris(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate) 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• Formula: C26 H37 N11 O16
• Calculated formula: C26 H37 N11 O16
• SMILES: N1C(=O)C=C(C(=O)[O-])NC1=O.N1C(=O)C=C(C(=O)O)NC1=O.N1C(=O)C=C(C(=O)[O-])NC1=O.N1C(=O)C=C(C(=O)[O-])NC1=O.C[NH2+]C.C[NH2+]C.C[NH2+]C
• Title of publication: Conformational studies of hydantoin-5-acetic acid and orotic acid
• Authors of publication: Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o92 - o98
• a: 7.0176 ± 0.0014 Å
• b: 18.026 ± 0.004 Å
• c: 12.906 ± 0.003 Å
• α: 90°
• β: 94.94 ± 0.03°
• γ: 90°
• Cell volume: 1626.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes