Information card for entry 4032370

Structure parameters

• Formula: C23 H35 N4 O3 P
• Calculated formula: C23 H35 N4 O3 P
• SMILES: P1(=O)(N([C@@H]2CCCC[C@H]2N1C(C)C)C(C)C)N1/C=N/[C@@H]([C@H]1c1ccccc1)C(=O)OC
• Title of publication: Asymmetric [3 + 2] Cycloaddition of Chiral N-Phosphonyl Imines with Methyl Isocyanoacetate for Accessing to 2-Imidazolines with Switchable Stereoselectivity.
• Authors of publication: Qiao, Shuo; Wilcox, Cody B.; Unruh, Daniel K.; Jiang, Bo; Li, Guigen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 5.9174 ± 0.0014 Å
• b: 20.176 ± 0.005 Å
• c: 10.449 ± 0.002 Å
• α: 90°
• β: 104.909 ± 0.003°
• γ: 90°
• Cell volume: 1205.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No