Crystallography Open Database

Information card for entry 7112604

Preview

Coordinates	7112604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H17 Cl N2 O3
Calculated formula	C8 H17 Cl N2 O3
SMILES	[Cl-].O1C2(OCC[N+](C2)(CCO)CC1)N
Title of publication	A novel example of double 6-exo-trig heterocyclization: nitrile conversion to new anticancer active (HeLa cells) primary amine ionic liquids
Authors of publication	Denis Prodius; Hamid Saeed Shah; Jamshed Iqbal; Anastasia Macaeva; Anatoli Dimoglo; George E. Kostakis; Nicolas Zill; Fliur Macaev; Annie K. Powell
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4888
a	12.111 ± 0.002 Å
b	12.998 ± 0.003 Å
c	12.998 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2046.1 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1049
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.191
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112604.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112604.cif
111479	2014-04-23	cif/ Adding structures of 7112603, 7112604, 7112605, 7112606 via cif-deposit CGI script.	7112604.cif