Information card for entry 4036511

Structure parameters

• Formula: C28 H30 N O5 P
• Calculated formula: C28 H30 N O5 P
• SMILES: O=P(c1ccccc1)(c1ccccc1)C(/N=C(\O)OCC)C(=C(\C(=O)OCC)c1ccccc1)\C
• Title of publication: Reaction of 2H-Azirine-Phosphine Oxides and -Phosphonates with Enolates Derived from β-Keto Esters.
• Authors of publication: Vélez Del Burgo, Ander; Ochoa de Retana, Ana M.; de Los Santos, Jesús M; Palacios, Francisco
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 100 - 108
• a: 9.554 ± 0.004 Å
• b: 25.347 ± 0.01 Å
• c: 12.978 ± 0.005 Å
• α: 90°
• β: 102.53 ± 0.007°
• γ: 90°
• Cell volume: 3068 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1332
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2851
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No