Crystallography Open Database

Information card for entry 4028670

Preview

Coordinates	4028670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 N O5 P
Calculated formula	C21 H38 N O5 P
SMILES	[C@@H](c1ccccc1)(CO)ON([C@@H](C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C.[C@H](c1ccccc1)(CO)ON([C@H](C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C
Title of publication	Intramolecular Hydrogen Bond in Alkoxyamines. Influence on the C-ON Bond Homolysis
Authors of publication	Paul Brémond; Teddy Butscher; Valérie Roubaud; Didier Siri; Stéphane Viel
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10524 - 10529
a	11.6028 ± 0.0006 Å
b	33.574 ± 0.002 Å
c	12.8315 ± 0.0008 Å
α	90°
β	99.94 ± 0.002°
γ	90°
Cell volume	4923.5 ± 0.5 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	0.3037
Residual factor for significantly intense reflections	0.1465
Weighted residual factors for significantly intense reflections	0.3201
Weighted residual factors for all reflections included in the refinement	0.421
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028670.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4028670.cif
94869	2014-01-28	cif/ Adding structures of 4028670 via cif-deposit CGI script.	4028670.cif