Crystallography Open Database

Information card for entry 7218950

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Structure parameters

Formula	C12 H14 Cl2 N6 O4
Calculated formula	C12 H14 Cl2 N6 O4
SMILES	ClCCN(N=O)C(=O)Nc1c(NC(=O)N(N=O)CCCl)cccc1
Title of publication	Nitric oxide release by N-(2-chloroethyl)-N-nitrosoureas: a rarely discussed mechanistic path towards their anticancer activity
Authors of publication	Sarkar, Amrita; Karmakar, Subhendu; Bhattacharyya, Sudipta; Purkait, Kallol; Mukherjee, Arindam
Journal of publication	RSC Adv.
Year of publication	2014
a	8.9151 ± 0.0008 Å
b	9.8682 ± 0.0009 Å
c	10.9205 ± 0.0009 Å
α	105.678 ± 0.007°
β	106.754 ± 0.008°
γ	108.541 ± 0.008°
Cell volume	799.92 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218950.cif
180520	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218950.cif
127999	2014-11-29	cif/ Adding structures of 7218950 via cif-deposit CGI script.	7218950.cif