Crystallography Open Database

Information card for entry 4028668

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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	8.5099 ± 0.0002 Å
b	10.6736 ± 0.0003 Å
c	14.6871 ± 0.0005 Å
α	93.028 ± 0.001°
β	105.023 ± 0.001°
γ	92.048 ± 0.002°
Cell volume	1284.96 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028668.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028668.cif
94867	2014-01-28	cif/ Adding structures of 4028668 via cif-deposit CGI script.	4028668.cif