Information card for entry 4022114

Structure parameters

• Formula: C17 H21 O5 P
• Calculated formula: C17 H21 O5 P
• SMILES: P1(=O)(OCC(CO1)(C)C)/C=C1\C(OC(=O)c2ccccc12)(C)C
• Title of publication: Palladium-Catalyzed Coupling of Allenylphosphonates, Phenylallenes, and Allenyl Esters: Remarkable Salt Effect and Routes to Novel Benzofurans and Isocoumarins
• Authors of publication: Manab Chakravarty; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9128 - 9138
• a: 25.252 ± 0.002 Å
• b: 6.2471 ± 0.0005 Å
• c: 10.3606 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No