Information card for entry 7213286

Structure parameters

• Formula: C29 H21 O4 P
• Calculated formula: C29 H21 O4 P
• SMILES: P(=CC(=O)c1c(=O)oc2ccccc2c1O)(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: 8.938 ± 0.002 Å
• b: 22.265 ± 0.005 Å
• c: 11.629 ± 0.002 Å
• α: 90°
• β: 95.56 ± 0.03°
• γ: 90°
• Cell volume: 2303.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1303
• Weighted residual factors for significantly intense reflections: 0.1086
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No