Crystallography Open Database

Information card for entry 7134357

Preview

Coordinates	7134357.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,2-trichloro-N-(15-methylene-7-azadispiro[5.1.58.26]pentadecan-14-yl) acetamide-7-N-oxyl
Formula	C17 H24 Cl3 N2 O2
Calculated formula	C17 H24 Cl3 N2 O2
Title of publication	Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling
Authors of publication	Sowiński, Mateusz P.; Mocanu, Elena M.; Ruskin-Dodd, Hannah; McKay, Aidan P.; Cordes, David B.; Lovett, Janet E.; Haugland-Grange, Marius
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	37
Pages of publication	6755 - 6758
a	12.68805 ± 0.00019 Å
b	14.41773 ± 0.00019 Å
c	10.39362 ± 0.00016 Å
α	90°
β	102.513 ± 0.0015°
γ	90°
Cell volume	1856.17 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0404
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300418 (current)	2025-07-06	cif/ Updating files of 7134357 Original log message: Adding full bibliography for 7134357.cif.	7134357.cif
298621	2025-03-28	cif/ Adding structures of 7134357 via cif-deposit CGI script.	7134357.cif