Crystallography Open Database

Information card for entry 1558852

Preview

Coordinates	1558852.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Zn(Me3-TACN)(CH3C(O)NHO)](NO3)
Formula	C36 H49 B N4 O3 Zn
Calculated formula	C36 H49 B N4 O3 Zn
SMILES	[Zn]123([O]=C(NO1)C)([N]1(C)CC[N]2(C)CC[N]3(C)CC1)[OH]C.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Mechanistic Insight into Hydroxamate Transfer Reaction Mimicking the Inhibition of Zinc-Containing Enzymes
Authors of publication	Kwon, Nam; Suh, Jong-Min; Lim, Mi Hee; Hirao, Hajime; Cho, Jaeheung
Journal of publication	Chemical Science
Year of publication	2020
a	11.26 ± 0.018 Å
b	11.588 ± 0.019 Å
c	14.33 ± 0.02 Å
α	69.62 ± 0.06°
β	75.44 ± 0.03°
γ	80.18 ± 0.07°
Cell volume	1689 ± 5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	0.825
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255304 (current)	2020-08-14	cif/ Adding structures of 1558851, 1558852 via cif-deposit CGI script.	1558852.cif