Information card for entry 7213287

Structure parameters

• Formula: C27 H25 N2 O4 P
• Calculated formula: C27 H25 N2 O4 P
• SMILES: [P+](CC(=O)C1=C([O-])N(N=C1CC(=O)OC)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Selective C-acylation of CH-active dicarbonyl compounds with ketenylidenetriphenylphosphorane: syntheses and structures of 3-phosphoranylideneacyltetronic acids, 3-phosphoranylideneacyl-4-oxocoumarins, and 4-phosphoranylideneacylpyrazol-5-ones
• Authors of publication: Schobert, Rainer; Siegfried, Sven; Nieuwenhuyzen, Mark; Milius, Wolfgang; Hampel, Frank
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 1723
• a: 9.263 ± 0.001 Å
• b: 11.217 ± 0.001 Å
• c: 11.839 ± 0.001 Å
• α: 77.81 ± 0.01°
• β: 89.5 ± 0.01°
• γ: 82.39 ± 0.01°
• Cell volume: 1191.5 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.0835
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No