Crystallography Open Database

Information card for entry 4027759

Preview

Coordinates	4027759.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-Di-tert-butoxy-3- (pent-4-enyl)octahydrocyclopenta[c]pyrrolo[1,2-b]isoxazolidine
Formula	C22 H38.14 N O3
Calculated formula	C22 H38.13 N O3
SMILES	N12[C@@H]([C@H]([C@@H]([C@@]31CCC[C@@H]3CO2)OC(C)(C)C)OC(C)(C)C)CCCC=C
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	8.9167 ± 0.0009 Å
b	11.6882 ± 0.0019 Å
c	20.8027 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2168.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4027759.cif
81845	2013-04-17	cif/ Adding structures of 4027759 via cif-deposit CGI script.	4027759.cif