Crystallography Open Database

Information card for entry 7245057

Preview

Coordinates	7245057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Cl2 N2 O2 S
Calculated formula	C16 H12 Cl2 N2 O2 S
SMILES	Clc1c(C(=O)NC(=S)Nc2ccc(cc2)C(=O)C)ccc(Cl)c1
Title of publication	Structure and surface analyses of a newly synthesized acyl thiourea derivative along with its in silico and in vitro investigations for RNR, DNA binding, urease inhibition and radical scavenging activities
Authors of publication	Khalid, Aqsa; Arshad, Nasima; Channar, Pervaiz Ali; Saeed, Aamer; Mir, Muhammad Ismail; Abbas, Qamar; Ejaz, Syeda Abida; Hökelek, Tuncer; Saeed, Amna; Tehzeeb, Arfa
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	27
Pages of publication	17194 - 17207
a	13.6684 ± 0.0008 Å
b	9.1256 ± 0.0004 Å
c	14.0839 ± 0.0008 Å
α	90°
β	111.168 ± 0.007°
γ	90°
Cell volume	1638.18 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0478
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
275967 (current)	2022-06-11	cif/ Adding structures of 7245057 via cif-deposit CGI script.	7245057.cif