Information card for entry 4114471

Structure parameters

• Formula: C17 H17 O4 P
• Calculated formula: C17 H17 O4 P
• SMILES: P1(=O)(OC(=Cc2ccc(OC)cc12)c1ccccc1)OCC
• Title of publication: The Synthesis of Phosphaisocoumarins by Cu(I)-Catalyzed Intramolecular Cyclization of o-Ethynylphenylphosphonic Acid Monoesters
• Authors of publication: Ai-Yun Peng; Yi-Xiang Ding
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15006 - 15007
• a: 10.4487 ± 0.0011 Å
• b: 7.6652 ± 0.0008 Å
• c: 19.423 ± 0.002 Å
• α: 90°
• β: 101.093 ± 0.002°
• γ: 90°
• Cell volume: 1526.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No