Crystallography Open Database

Information card for entry 4027515

Preview

Coordinates	4027515.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	14-Carbamoyl-7-azadispiro[5.1.5.2]pentadecane-7-oxyl monohydrate
Formula	C15 H27 N2 O3
Calculated formula	C15 H27 N2 O3
SMILES	O=[N]1C2(C(CC31CCCCC3)C(=O)N)CCCCC2.O
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	6.6265 ± 0.0003 Å
b	20.2553 ± 0.0009 Å
c	11.5994 ± 0.0005 Å
α	90°
β	103.759 ± 0.002°
γ	90°
Cell volume	1512.22 ± 0.12 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
178454 (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 4/02/75.	4027515.cif
81597	2013-04-15	cif/ Adding structures of 4027515 via cif-deposit CGI script.	4027515.cif