Information card for entry 1516523

Structure parameters

• Chemical name: (4R,5S,E)-1-but-2-enoyl-3,4-dimethyl-5-phenylimidazolidin-2-one
• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: N1(C(=O)N([C@@H]([C@@H]1c1ccccc1)C)C)C(=O)/C=C/C
• Title of publication: Electroreductive Coupling of Optically Active α,β-Unsaturated Carbonyl Compounds with Diaryl Ketones: Asymmetric Synthesis of 4,5,5-Trisubstituted γ-Butyrolactones.
• Authors of publication: Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3348 - 3351
• a: 6.546 ± 0.003 Å
• b: 12.058 ± 0.006 Å
• c: 8.846 ± 0.005 Å
• α: 90°
• β: 97.94 ± 0.03°
• γ: 90°
• Cell volume: 691.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No