Crystallography Open Database

Information card for entry 4027514

Preview

Coordinates	4027514.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(14R(S),15R(S))-14-Carbamoyl-15-carboxy-7- azadispiro[5.1.5.2]pentadecane-7-oxyl ethyl acetate solvate
Formula	C17 H27 N2 O4.5
Calculated formula	C17 H27 N2 O4.5
Title of publication	Synthesis of 2,5-Bis(spirocyclohexane)-Substituted Nitroxides of Pyrroline and Pyrrolidine Series, Including Thiol-Specific Spin Label: An Analogue of MTSSL with Long Relaxation Time
Authors of publication	Igor A. Kirilyuk; Yuliya F. Polienko; Olesya A. Krumkacheva; Rodion K. Strizhakov; Yurii V. Gatilov; Igor A. Grigor'ev; Elena G. Bagryanskaya
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8016 - 8027
a	19.36 ± 0.0007 Å
b	19.1405 ± 0.0007 Å
c	20.7892 ± 0.0006 Å
α	90°
β	101.023 ± 0.001°
γ	90°
Cell volume	7561.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1168
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1977
Weighted residual factors for all reflections included in the refinement	0.2377
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027514.cif
81596	2013-04-15	cif/ Adding structures of 4027514 via cif-deposit CGI script.	4027514.cif