Crystallography Open Database

Information card for entry 4028671

Preview

Coordinates	4028671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 N O5 P
Calculated formula	C22 H40 N O5 P
SMILES	[C@H](COC)(c1ccccc1)ON(C(C)(C)C)[C@@H](C(C)(C)C)P(=O)(OCC)OCC.[C@@H](COC)(c1ccccc1)ON(C(C)(C)C)[C@H](C(C)(C)C)P(=O)(OCC)OCC
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	8.1829 ± 0.0002 Å
b	37.5161 ± 0.0008 Å
c	8.6128 ± 0.0002 Å
α	90°
β	108.326 ± 0.001°
γ	90°
Cell volume	2509.95 ± 0.1 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	0.0976
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1849
Weighted residual factors for all reflections included in the refinement	0.2131
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028671.cif
94870	2014-01-28	cif/ Adding structures of 4028671 via cif-deposit CGI script.	4028671.cif