Crystallography Open Database

Information card for entry 7061172

Preview

Coordinates	7061172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N5 O4 S
Calculated formula	C14 H15 N5 O4 S
SMILES	CC(=O)NC1=NN(C2(c3c(c(ccc3)N(=O)=O)NCC2)S1)C(=O)C
Title of publication	New N-(3′-acetyl-8-nitro-2,3-dihydro-1H,3′H-spiro[quinoline-4,2′-[1,3,4]thiadiazol]-5′-yl) acetamides induced cell death in MCF-7 cells via G2/M phase cell cycle arrest
Authors of publication	Shyamsivappan, Selvaraj; Vivek, Raju; Suresh, Thangaraj; Naveen, Palanivel; Kaviyarasu, Adhigaman; Amsaveni, Sundarasamy; Athimoolam, Shunmuganarayanan; Mohan, Palathurai Subramaniam
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	6
Pages of publication	2817 - 2828
a	18.03 ± 0.03 Å
b	18.03 ± 0.03 Å
c	20.39 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	6628 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
273390 (current)	2022-03-05	cif/ Updating files of 7061170, 7061171, 7061172, 7061173, 7061174, 7061175, 7061176 Original log message: Adding full bibliography for 7061170--7061176.cif.	7061172.cif
271653	2021-12-31	cif/ Adding structures of 7061170, 7061171, 7061172, 7061173, 7061174, 7061175, 7061176 via cif-deposit CGI script.	7061172.cif