Crystallography Open Database

Information card for entry 7247752

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Coordinates	7247752.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	Synthesis, biological evaluation and in silico investigations of benzotriazole derivatives as potential inhibitors of NIMA related kinase
Authors of publication	Qadri, Tahir; Aziz, Mubashir; Channar, Pervaiz Ali; Ejaz, Syeda Abida; Hussain, Mumtaz; Attaullah, Hafiz Muhammad; Ujan, Rabail; Hussain, Zahid; Zehra, Tasneem; Saeed, Aamer; Shah, M. R.; Ogaly, Hanan A.; Al-Zahrani, Fatimah A. M.
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	48
Pages of publication	33826 - 33843
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
287683 (current)	2023-11-18	cif/ Adding structures of 7247752 via cif-deposit CGI script.	7247752.cif