Information card for entry 7061173

Structure parameters

• Formula: C20 H19 N5 O4 S
• Calculated formula: C20 H19 N5 O4 S
• SMILES: S1C2(N(N=C1N(c1ccccc1)C(=O)C)C(=O)C)c1c(NCC2)c(N(=O)=O)ccc1
• 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: 8.796 ± 0.002 Å
• b: 11.281 ± 0.003 Å
• c: 11.333 ± 0.003 Å
• α: 65.16 ± 0.05°
• β: 87.05 ± 0.07°
• γ: 84.17 ± 0.07°
• Cell volume: 1015.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No