Information card for entry 7152824

Structure parameters

• Formula: C16 H19 N2 O5 P
• Calculated formula: C16 H19 N2 O5 P
• SMILES: P(=O)(OCC)(OCC)[C@@H]1N=C[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1.P(=O)(OCC)(OCC)[C@H]1N=C[C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1
• Title of publication: First diastereoselective [3 + 2] cycloaddition reaction of diethyl isocyanomethylphosphonate and maleimides.
• Authors of publication: Arróniz, Carlos; Molina, Juan; Abás, Sonia; Molins, Elies; Campanera, Josep M.; Luque, F. Javier; Escolano, Carmen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 1640 - 1649
• a: 6.116 ± 0.006 Å
• b: 11.264 ± 0.007 Å
• c: 13.284 ± 0.008 Å
• α: 111.01 ± 0.07°
• β: 92.49 ± 0.07°
• γ: 101.66 ± 0.08°
• Cell volume: 829.9 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1876
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No