Information card for entry 7061172

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 ų
• 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 Fobs: No