Information card for entry 1514701

Structure parameters

• Chemical name: (S)-5-((1R,3S)-3-Methoxycyclohexyl)-5-phenylimidazolidine-2,4-dione
• Formula: C16 H20 N2 O3.33
• Calculated formula: C16 H20 N2 O3.33
• SMILES: CO[C@H]1CCC[C@H](C1)[C@]1(NC(=O)NC1=O)c1ccccc1.O
• Title of publication: Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts
• Authors of publication: Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2218
• a: 9.4884 ± 0.0004 Å
• b: 7.3139 ± 0.0003 Å
• c: 12.2804 ± 0.0006 Å
• α: 90°
• β: 105.801 ± 0.002°
• γ: 90°
• Cell volume: 820.02 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No