Crystallography Open Database

Information card for entry 7155030

Preview

Coordinates	7155030.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diethyl (1-(tert-butyl(1-(4-fluorophenyl)ethoxy)amino)-2,2-dimethylpropyl)phosphonate
Formula	C21 H37 F N O4 P
Calculated formula	C21 H37 F N O4 P
SMILES	P(=O)(OCC)(OCC)[C@H](N(O[C@@H](c1ccc(F)cc1)C)C(C)(C)C)C(C)(C)C.P(=O)(OCC)(OCC)[C@@H](N(O[C@H](c1ccc(F)cc1)C)C(C)(C)C)C(C)(C)C
Title of publication	C-ON bond homolysis in alkoxyamines. Part 12: the effect of the para-substituent in the 1-phenylethyl fragment.
Authors of publication	Audran, Gérard; Brémond, Paul; Joly, Jean-Patrick; Marque, Sylvain R. A.; Yamasaki, Toshihide
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	14
Pages of publication	3574 - 3583
a	9.0712 ± 0.0003 Å
b	10.2972 ± 0.0003 Å
c	13.5576 ± 0.0003 Å
α	75.983 ± 0.002°
β	80.691 ± 0.002°
γ	78.803 ± 0.002°
Cell volume	1196.5 ± 0.06 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0586
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181799 (current)	2016-04-05	cif/ Updating files of 7155028, 7155029, 7155030 Original log message: Adding full bibliography for 7155028--7155030.cif.	7155030.cif
178320	2016-03-18	cif/ Adding structures of 7155028, 7155029, 7155030 via cif-deposit CGI script.	7155030.cif