Crystallography Open Database

Information card for entry 7248305

Preview

Coordinates	7248305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 Cl2 N3 O S Zn
Calculated formula	C24 H21 Cl2 N3 O S Zn
SMILES	[Zn]1(Cl)(Cl)[n]2ccccc2c2[n]1c(n1c3ccccc3ccc21)c1ccccc1.S(=O)(C)C
Title of publication	Design, synthesis and antimycobacterial activity of Imidazo[1,5-a]quinolines and their Zinc-complexes
Authors of publication	Marner, Michael; Kulhanek, Niclas; Eichberg, Johanna; Hardes, Kornelia; Dal-Molin, Michael; Rybniker, Jan; Kirchner, Michael; Schäberle, Till; Goettlich, Richard
Journal of publication	RSC Medicinal Chemistry
Year of publication	2024
a	11.4375 ± 0.0011 Å
b	12.7938 ± 0.0011 Å
c	17.4125 ± 0.0014 Å
α	72.831 ± 0.003°
β	71.099 ± 0.003°
γ	79.124 ± 0.004°
Cell volume	2290.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
290471 (current)	2024-03-13	cif/ Adding structures of 7248303, 7248304, 7248305 via cif-deposit CGI script.	7248305.cif