Information card for entry 2018393

Structure parameters

• Chemical name: diethylammonium 5-ethyl-2,4,6-trioxo-5-(piperidin-1-yl)-1,3-diazinan-1-ide
• Formula: C15 H28 N4 O3
• Calculated formula: C15 H28 N4 O3
• SMILES: O=C1NC(=O)C(N2CCCCC2)(C([O-])=N1)CC.[NH2+](CC)CC
• Title of publication: Two polymorphs and the diethylammonium salt of the barbiturate eldoral
• Authors of publication: Gelbrich, Thomas; Rossi, Denise; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o65 - o70
• a: 11.827 ± 0.0003 Å
• b: 16.1719 ± 0.0004 Å
• c: 18.6774 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3572.33 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes