Information card for entry 4022108

Structure parameters

• Formula: C14 H17 O4 P
• Calculated formula: C14 H17 O4 P
• SMILES: P1(=O)(OCC(CO1)(C)C)Cc1oc2c(c1)cccc2
• 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: 14.5201 ± 0.0018 Å
• b: 9.4279 ± 0.0012 Å
• c: 11.1618 ± 0.0014 Å
• α: 90°
• β: 111.105 ± 0.002°
• γ: 90°
• Cell volume: 1425.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No