Crystallography Open Database

Information card for entry 7120074

7120073 << 7120074 >> 7120075

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Coordinates	7120074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 F5 N O4 P
Calculated formula	C27 H19 F5 N O4 P
SMILES	COc1ccc2c(c1)[P](=O)(c1c(c3c2ccc(c3)OC)ccc(c1)OC)Nc1c(c(c(c(c1F)F)F)F)F
Title of publication	Efficient Synthesis of Cyclic P-Stereogenic Phosphinamides from Acyclic Chiral Precursors via Radical Oxidative Intramolecular Aryl C‒H Phosphinamidation
Authors of publication	Chen, Yuan-Hui; Xu, Xu-Long; Han, Fu-She
Journal of publication	Chem. Commun.
Year of publication	2017
a	9.8498 ± 0.0006 Å
b	10.4837 ± 0.0007 Å
c	13.489 ± 0.0009 Å
α	103.664 ± 0.001°
β	110.724 ± 0.001°
γ	101.721 ± 0.001°
Cell volume	1201.25 ± 0.14 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.124
Residual factor for significantly intense reflections	0.1003
Weighted residual factors for significantly intense reflections	0.2948
Weighted residual factors for all reflections included in the refinement	0.3219
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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