Crystallography Open Database

Information card for entry 7248386

Preview

Coordinates	7248386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 N2 O3 S
Calculated formula	C33 H26 N2 O3 S
SMILES	S(=O)(=O)(Oc1c2nc(/C=C/c3c4c(cccc4)ccc3)ccc2ccc1)c1c2c(c(N(C)C)ccc2)ccc1
Title of publication	New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates and their sulfonated derivatives: effects of sulfonation and PAH size on their structural, supramolecular and cytotoxic properties
Authors of publication	Sehlangia, Suman; Dogra, Surbhi; Mondal, Prosenjit; Pradeep, Chullikkattil P.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	18
Pages of publication	2361 - 2372
a	7.4377 ± 0.0003 Å
b	14.7657 ± 0.0004 Å
c	23.7592 ± 0.0007 Å
α	90°
β	93.154 ± 0.003°
γ	90°
Cell volume	2605.35 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0513
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.0803
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292973 (current)	2024-07-05	cif/ Updating files of 7248386, 7248387, 7248388, 7248389, 7248390 Original log message: Adding full bibliography for 7248386--7248390.cif.	7248386.cif
291102	2024-04-06	cif/ Adding structures of 7248386, 7248387, 7248388, 7248389, 7248390 via cif-deposit CGI script.	7248386.cif