Crystallography Open Database

Information card for entry 1566093

Preview

Coordinates	1566093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 B N9 O2 Zn
Calculated formula	C39 H36 B N9 O2 Zn
SMILES	[Zn]12(n3nnc4c3cccc4C3(O)COC3)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(c1ccccc1)cc3C)n1[n]2c(c2ccccc2)cc1C
Title of publication	Salicylate Metal-Binding Isosteres as Fragments for Metalloenzyme Inhibition
Authors of publication	Jackl, Moritz K.; Seo, Hyeonglim; Karges, Johannes; Kalaj, Mark; Cohen, Seth M.
Journal of publication	Chemical Science
Year of publication	2022
a	11.4528 ± 0.0007 Å
b	11.6697 ± 0.0006 Å
c	13.8501 ± 0.0007 Å
α	80.236 ± 0.002°
β	88.814 ± 0.002°
γ	73.751 ± 0.002°
Cell volume	1750.69 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0503
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
272194 (current)	2022-01-22	cif/ Adding structures of 1566091, 1566092, 1566093, 1566094, 1566095, 1566096, 1566097, 1566098, 1566099, 1566100, 1566101, 1566102 via cif-deposit CGI script.	1566093.cif