Crystallography Open Database

Information card for entry 1553624

Preview

Coordinates	1553624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Br3 N3
Calculated formula	C14 H8 Br3 N3
SMILES	n1(nnc(c1)c1ccccc1)c1c(cc(cc1Br)Br)Br
Title of publication	Regioselective Zn(OAc)2-catalyzed azide‒alkyne cycloaddition in water: the green click-chemistry
Authors of publication	Morozova, Maria A.; Yusubov, Mekhman S.; Kratochvil, Bohumil; Eigner, Václav; Bondarev, Alexander A.; Yoshimura, Akira; Saito, Akio; Zhdankin, Viktor V.; Trusova, Marina E.; Postnikov, Pavel S.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	6
Pages of publication	978
a	16.2913 ± 0.0007 Å
b	10.0932 ± 0.0004 Å
c	19.7897 ± 0.0008 Å
α	90°
β	112.895 ± 0.0012°
γ	90°
Cell volume	2997.7 ± 0.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for all reflections	0.0956
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.9177
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
235218 (current)	2019-11-23	cif/ Adding structures of 1553622, 1553623, 1553624, 1553625 via cif-deposit CGI script.	1553624.cif