Information card for entry 2312828

Structure parameters

• Chemical name: 6-[4-(1-Cyclohexyl-1<i>H</i>-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1<i>H</i>)-one
• Formula: C20 H26 N6 O4
• Calculated formula: C20 H26 N6 O4
• SMILES: O(c1cc(N(=O)=O)c2NC(=O)CCc2c1)CCCCc1nnnn1C1CCCCC1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclo-hexyl-1<i>H</i>-tetra-zol-5-yl)but-oxy]-8-nitro-3,4-di-hydro-quinolin-2(1<i>H</i>)-one.
• Authors of publication: Dutta, Arnab; Dhasmana, Yogesh; Mohan, T. P.; Selvakumar, B.; Chopra, Deepak
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 284 - 288
• a: 6.4597 ± 0.0008 Å
• b: 9.2666 ± 0.0011 Å
• c: 17.382 ± 0.002 Å
• α: 104.113 ± 0.005°
• β: 96.645 ± 0.005°
• γ: 99.656 ± 0.005°
• Cell volume: 981.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No