Information card for entry 2236527

Structure parameters

• Common name: 1,3-Dicyclohexylparabanic acid
• Chemical name: 1,3-Dicyclohexylimidazolidine-2,4,5-trione
• Formula: C15 H22 N2 O3
• Calculated formula: C15 H22 N2 O3
• SMILES: C1(=O)N(C(=O)C(=O)N1C1CCCCC1)C1CCCCC1
• Title of publication: 1,3-Dicyclohexylimidazolidine-2,4,5-trione: a second polymorph
• Authors of publication: Talhi, Oualid; Fernandes, José A.; Pinto, Diana C. G. A.; Silva, Artur M. S.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3233 - o3234
• a: 5.198 ± 0.0002 Å
• b: 21.7123 ± 0.001 Å
• c: 13.0244 ± 0.0006 Å
• α: 90°
• β: 100.163 ± 0.002°
• γ: 90°
• Cell volume: 1446.88 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes