Information card for entry 4036512

Structure parameters

• Formula: C23 H24 N O3 P
• Calculated formula: C23 H24 N O3 P
• SMILES: P(=O)(c1[nH]c2C(CCc2c1C)C(=O)OCC)(c1ccccc1)c1ccccc1
• 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: 8.587 ± 0.003 Å
• b: 10.068 ± 0.004 Å
• c: 13.25 ± 0.005 Å
• α: 102.196 ± 0.005°
• β: 101.982 ± 0.005°
• γ: 99.839 ± 0.007°
• Cell volume: 1067.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1557
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.3372
• Weighted residual factors for all reflections included in the refinement: 0.3576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No