Crystallography Open Database

Information card for entry 7711621

Preview

Coordinates	7711621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl2 Cu N3 O6
Calculated formula	C30 H33 Cl2 Cu N3 O6
SMILES	[Cu]123([n]4c(C[N]2(Cc2c(C(=O)O1)cccc2)Cc1ccccc1)cccc4c1[n]3c(C)ccc1)OC(=O)C.ClCCl.O.O
Title of publication	The effects of metal cofactors on the reactivity of quercetin 2,4-dioxygenase: synthetic model studies with M(II)-complexes (M = Mn, Co, Ni, Cu, Zn) and assessment of the regulatory factors in catalytic efficacy.
Authors of publication	Podder, Nirmalya; Mandal, Sukanta
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
a	9.119 ± 0.002 Å
b	32.781 ± 0.007 Å
c	9.975 ± 0.002 Å
α	90°
β	104.32 ± 0.03°
γ	90°
Cell volume	2889.2 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0512
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
278887 (current)	2022-11-01	cif/ Adding structures of 7711617, 7711618, 7711619, 7711620, 7711621 via cif-deposit CGI script.	7711621.cif