Crystallography Open Database

Information card for entry 4034806

Preview

Coordinates	4034806.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,5,5-Tetraethyl-3,4-bis(hydroxymethyl)pyrrolidin-1-oxyl
Formula	C14 H28 N O3
Calculated formula	C14 H28 N O3
SMILES	[N]1(=O)C([C@@H]([C@@H](CO)C1(CC)CC)CO)(CC)CC.[N]1(=O)C([C@H]([C@H](CO)C1(CC)CC)CO)(CC)CC
Title of publication	Synthesis of 3,4-Bis(hydroxymethyl)-2,2,5,5-tetraethylpyrrolidin-1-oxyl via 1,3-Dipolar Cycloaddition of Azomethine Ylide to Activated Alkene.
Authors of publication	Dobrynin, Sergey A.; Glazachev, Yuri I.; Gatilov, Yuri V.; Chernyak, Elena I.; Salnikov, George E.; Kirilyuk, Igor A.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	10
Pages of publication	5392 - 5397
a	32.1108 ± 0.0018 Å
b	32.1108 ± 0.0018 Å
c	8.1217 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	7252.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.2323
Weighted residual factors for all reflections included in the refinement	0.2916
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
226326 (current)	2019-11-11	cif/ Adding structures of 4034806 via cif-deposit CGI script.	4034806.cif