Information card for entry 2018391

Structure parameters

• Common name: eldoral
• Chemical name: 5-ethyl-5-(piperidin-1-yl)-1,3-diazinane-2,4,6-trione
• Formula: C11 H17 N3 O3
• Calculated formula: C11 H17 N3 O3
• SMILES: O=C1NC(=O)C(N2CCCCC2)(C(=O)N1)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: 7.8761 ± 0.0002 Å
• b: 12.7102 ± 0.0004 Å
• c: 11.9438 ± 0.0003 Å
• α: 90°
• β: 98.189 ± 0.003°
• γ: 90°
• Cell volume: 1183.46 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes