Information card for entry 4034617

Structure parameters

• Formula: C26 H19 O2 P
• Calculated formula: C26 H19 O2 P
• SMILES: C1(=C(c2ccccc2)c2c(cccc2)[P](=O)(c2ccccc2)O1)c1ccccc1
• Title of publication: Photoredox/Cobalt-Catalyzed Phosphinyloxy Radical Addition/Cyclization Cascade: Synthesis of Phosphaisocoumarins.
• Authors of publication: Qiao, Ming-Ming; Liu, Yi-Yin; Yao, Sheng; Ma, Tian-Cong; Tang, Zi-Long; Shi, De-Qing; Xiao, Wen-Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6798 - 6806
• a: 8.835 ± 0.004 Å
• b: 10.618 ± 0.005 Å
• c: 21.406 ± 0.01 Å
• α: 90°
• β: 94.091 ± 0.008°
• γ: 90°
• Cell volume: 2003 ± 1.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1186
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No