Crystallography Open Database

Information card for entry 4027516

Preview

Coordinates	4027516.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	14R(S),15R(S)-14,15-dicyano-7-azadispiro[5.1.5.2]pentadecane-7-oxyl
Formula	C16 H22 N3 O
Calculated formula	C16 H22 N3 O
SMILES	O=[N]1C2([C@H]([C@@H](C31CCCCC3)C#N)C#N)CCCCC2.O=[N]1C2([C@@H]([C@H](C31CCCCC3)C#N)C#N)CCCCC2
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	9.2386 ± 0.0008 Å
b	24.0533 ± 0.0017 Å
c	6.5901 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1464.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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.	4027516.cif
81598	2013-04-15	cif/ Adding structures of 4027516 via cif-deposit CGI script.	4027516.cif