Information card for entry 4022109

Structure parameters

• Formula: C15 H19 O4 P
• Calculated formula: C15 H19 O4 P
• SMILES: P1(=O)(OCC(CO1)(C)C)Cc1c(oc2ccccc12)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: 11.811 ± 0.003 Å
• b: 6.0445 ± 0.0014 Å
• c: 20.369 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1454.1 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No