Information card for entry 4022110

Structure parameters

• Formula: C15 H19 O4 P
• Calculated formula: C15 H19 O4 P
• SMILES: P1(=O)(OCC(CO1)(C)C)c1c(oc2ccccc12)CC
• 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: 8.253 ± 0.003 Å
• b: 9.57 ± 0.003 Å
• c: 18.751 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1481.1 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No