Crystallography Open Database

Information card for entry 4034619

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Structure parameters

Formula	C28 H20 F3 O2 P
Calculated formula	C28 H20 F3 O2 P
SMILES	C(c1ccc(cc1)C1=C(c2c(cccc2)P(=O)(c2ccccc2)O1)c1ccc(cc1)C)(F)(F)F
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	10.256 ± 0.005 Å
b	23.54 ± 0.012 Å
c	9.465 ± 0.005 Å
α	90°
β	94.141 ± 0.009°
γ	90°
Cell volume	2279 ± 2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
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	0.1106
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034619.cif
223097	2019-11-04	cif/ Adding structures of 4034619 via cif-deposit CGI script.	4034619.cif