Information card for entry 2018389

Structure parameters

• Common name: dimethylammonium orotate–orotic acid (1/1)
• Chemical name: dimethylammonium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• Formula: C12 H15 N5 O8
• Calculated formula: C12 H15 N5 O8
• SMILES: N1C(=O)C=C(C(=O)[O-])NC1=O.N1C(=O)C=C(C(=O)O)NC1=O.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: 8.111 ± 0.001 Å
• b: 8.9503 ± 0.0011 Å
• c: 11.6804 ± 0.0015 Å
• α: 112.366 ± 0.003°
• β: 97.263 ± 0.002°
• γ: 104.621 ± 0.002°
• Cell volume: 734.94 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes