Crystallography Open Database

Information card for entry 4028667

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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	15.6578 ± 0.0002 Å
b	9.2645 ± 0.0001 Å
c	26.7527 ± 0.0003 Å
α	90°
β	141.126 ± 0.001°
γ	90°
Cell volume	2435.62 ± 0.07 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	0.081
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4028667.cif
178465	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.	4028667.cif
94866	2014-01-28	cif/ Adding structures of 4028667 via cif-deposit CGI script.	4028667.cif