Crystallography Open Database

Information card for entry 4024191

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Coordinates	4024191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 F5 N O6 P
Calculated formula	C12 H11 F5 N O6 P
SMILES	C(=O)(C(C(=O)OC)P(=O)(OC)OC)Nc1c(c(c(c(c1F)F)F)F)F
Title of publication	Dialkoxyphosphinyl-Substituted Enols of Carboxamides
Authors of publication	Jinhua Song; Hiroshi Yamataka; Zvi Rappoport
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	7605 - 7624
a	6.1721 ± 0.0004 Å
b	8.3012 ± 0.0006 Å
c	17.1703 ± 0.0012 Å
α	100.228 ± 0.001°
β	96.551 ± 0.001°
γ	104.693 ± 0.001°
Cell volume	825.66 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0508
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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