Information card for entry 7061176

Structure parameters

• Formula: C14 H13 Cl N5 O4 S
• Calculated formula: C14 H13 Cl N5 O4 S
• SMILES: c1(cc(cc2c1NCCC12N(C(=O)C)N=C(NC(=O)C)S1)Cl)N(=O)=O
• 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: 12.294 ± 0.007 Å
• b: 16.369 ± 0.007 Å
• c: 18.699 ± 0.01 Å
• α: 104.62 ± 0.009°
• β: 105.192 ± 0.012°
• γ: 100.914 ± 0.009°
• Cell volume: 3380 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No