Crystallography Open Database

Information card for entry 4034618

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Structure parameters

Formula	C27 H20 F O2 P
Calculated formula	C27 H20 F O2 P
SMILES	c1(ccc(cc1)F)C1=C(c2ccc(cc2)C)c2c(cccc2)P(=O)(c2ccccc2)O1
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	9.395 ± 0.003 Å
b	10.61 ± 0.003 Å
c	11.09 ± 0.004 Å
α	75.545 ± 0.006°
β	84.22 ± 0.007°
γ	76.423 ± 0.007°
Cell volume	1039.5 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4034618.cif
223096	2019-11-04	cif/ Adding structures of 4034618 via cif-deposit CGI script.	4034618.cif