Information card for entry 2019873

Structure parameters

• Common name: 5-Cyclohexyl-5-ethylbarbituric acid form II
• Chemical name: 5-Cyclohexyl-5-ethylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
• Formula: C12 H18 N2 O3
• Calculated formula: C12 H18 N2 O3
• SMILES: O=C1NC(=O)C(C(=O)N1)(CC)C1CCCCC1
• Title of publication: Two polymorphs of 5-cyclohexyl-5-ethylbarbituric acid and their packing relationships with other barbiturates
• Authors of publication: Gelbrich, Thomas; Meischberger, Isabella; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 12.5071 ± 0.0007 Å
• b: 21.0741 ± 0.0009 Å
• c: 10.331 ± 0.0005 Å
• α: 90°
• β: 116.989 ± 0.005°
• γ: 90°
• Cell volume: 2426.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes