Crystallography Open Database

Information card for entry 4027758

Preview

Coordinates	4027758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 N O5
Calculated formula	C22 H40 N O5
SMILES	O=[N]1[C@@]2([C@@H]([C@H]([C@]31CCC[C@H]3CO)OC(C)(C)C)OC(C)(C)C)CCC[C@H]2CO
Title of publication	Synthesis of a Chiral C2-Symmetric Sterically Hindered Pyrrolidine Nitroxide Radical via Combined Iterative Nucleophilic Additions and Intramolecular 1,3-Dipolar Cycloadditions to Cyclic Nitrones
Authors of publication	Denis A. Morozov; Igor A. Kirilyuk; Denis A. Komarov; Andrea Goti; Irina Yu. Bagryanskaya; Natalia V. Kuratieva; Igor A. Grigor'ev
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10688 - 10698
a	10.3054 ± 0.0004 Å
b	10.0632 ± 0.0004 Å
c	10.8269 ± 0.0003 Å
α	90°
β	94.886 ± 0.001°
γ	90°
Cell volume	1118.73 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178456 (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 4/02/77.	4027758.cif
81844	2013-04-17	cif/ Adding structures of 4027758 via cif-deposit CGI script.	4027758.cif