Crystallography Open Database

Information card for entry 7155028

Preview

Coordinates	7155028.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diethyl (1-((1-(4-aminophenyl)ethoxy)(tert-butyl)amino)-2,2-dimethylpropyl)phosphonate
Formula	C21 H39 N2 O4 P
Calculated formula	C21 H39 N2 O4 P
SMILES	P(=O)(OCC)(OCC)[C@@H](N(O[C@H](c1ccc(N)cc1)C)C(C)(C)C)C(C)(C)C.P(=O)(OCC)(OCC)[C@H](N(O[C@@H](c1ccc(N)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	18.0189 ± 0.0003 Å
b	13.8383 ± 0.0003 Å
c	19.9173 ± 0.0004 Å
α	90°
β	93.1629 ± 0.0016°
γ	90°
Cell volume	4958.83 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
193656 (current)	2017-03-04	cif/7: Fixing Z values and formulae	7155028.cif
181799	2016-04-05	cif/ Updating files of 7155028, 7155029, 7155030 Original log message: Adding full bibliography for 7155028--7155030.cif.	7155028.cif
178320	2016-03-18	cif/ Adding structures of 7155028, 7155029, 7155030 via cif-deposit CGI script.	7155028.cif