Crystallography Open Database

Information card for entry 7228346

Preview

Coordinates	7228346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H53 N11 O
Calculated formula	C27 H53 N11 O
SMILES	C1CCNCCNC[C@H]2CN[C@@H](c3cccc([C@@H]4NC[C@@H]5CNCCNCCCNCCN45)n3)N2CCN1.O.C1CCNCCNC[C@@H]2CN[C@H](c3cccc([C@H]4NC[C@H]5CNCCNCCCNCCN45)n3)N2CCN1.O
Title of publication	Straightforward synthesis of bis-tetraazacycloalkanes: towards new potential CXCR4 antagonists?
Authors of publication	Sok, Nicolas; Baglin, Isabelle; Basset, Christelle; Fakkor, Fatima; Kohli, Evelyne; Rousselin, Yoann; Bernhard, Claire; Boschetti, Frédéric; Goze, Christine; Denat, Franck
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	45
Pages of publication	28291
a	11.4773 ± 0.0005 Å
b	14.9989 ± 0.0004 Å
c	21.0082 ± 0.0007 Å
α	90°
β	123.022 ± 0.002°
γ	90°
Cell volume	3032.3 ± 0.2 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	4
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	0.1071
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
197067 (current)	2017-05-31	cif/ Adding structures of 7228346, 7228347, 7228348 via cif-deposit CGI script.	7228346.cif