Crystallography Open Database

Information card for entry 4024198

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Structure parameters

Formula	C10 H9 F5 N O4 P
Calculated formula	C10 H9 F5 N O4 P
SMILES	C(=O)(CP(=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	11.1322 ± 0.0006 Å
b	9.4331 ± 0.0005 Å
c	25.1364 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2639.6 ± 0.3 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.26
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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