Crystallography Open Database

Information card for entry 1566102

Preview

Coordinates	1566102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H36 B N7 O S Zn
Calculated formula	C43 H36 B N7 O S Zn
SMILES	[Zn]123(Oc4ccccc4c4sc5c([n]14)cccc5)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(c2ccccc2)cc1C)n1[n]3c(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	16.4658 ± 0.0006 Å
b	22.9868 ± 0.001 Å
c	23.1548 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	8764 ± 0.6 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1566102.cif