Information card for entry 7213284

Structure parameters

• Formula: C26 H25 O4 P
• Calculated formula: C26 H25 O4 P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)/C=C(\O)C(=C([O-])C)C(=O)OCC
• 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: 10.047 ± 0.0011 Å
• b: 13.6137 ± 0.0012 Å
• c: 18.555 ± 0.002 Å
• α: 97.04 ± 0.008°
• β: 104.117 ± 0.009°
• γ: 106.888 ± 0.008°
• Cell volume: 2303.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No