Information card for entry 4025503

Structure parameters

• Formula: C33 H28 N O P
• Calculated formula: C33 H28 N O P
• SMILES: P(c1ccccc1)(c1ccccc1)(=C(N(C(=O)c1ccccc1)C)c1ccccc1)c1ccccc1
• Title of publication: Phospha-Münchnones: Electronic Structures and 1,3-Dipolar Cycloadditions
• Authors of publication: Daniel J. St-Cyr; Marie S. T. Morin; Francine Bélanger-Gariépy; Bruce A. Arndtsen; Elizabeth H. Krenske; K. N. Houk
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4261 - 4273
• a: 9.8196 ± 0.0003 Å
• b: 17.4712 ± 0.0006 Å
• c: 14.7758 ± 0.0006 Å
• α: 90°
• β: 96.005 ± 0.002°
• γ: 90°
• Cell volume: 2521.03 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0392
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No