Information card for entry 7059887

Structure parameters

• Formula: C18 H19 N3 O S
• Calculated formula: C18 H19 N3 O S
• SMILES: s1c(c2c3NCCCc3c(c(N3CCOCC3)c2)C#N)ccc1
• Title of publication: Design and synthesis of new functionalized 8-(thiophen-2-yl)-1,2,3,4-tetrahydroquinolines as turn-off chemosensors for selective recognition of Pd2+ ions
• Authors of publication: Shally,; Kumar, Vijay; Althagafi, Ismail; Kumar, Ashish; Singhal, Divya; Kumar, Abhinav; Gupta, Rajeev; Pratap, Ramendra
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15559 - 15566
• a: 8.5585 ± 0.0006 Å
• b: 8.9403 ± 0.0006 Å
• c: 11.5304 ± 0.0007 Å
• α: 83.453 ± 0.006°
• β: 70.241 ± 0.006°
• γ: 78.827 ± 0.006°
• Cell volume: 813.45 ± 0.1 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: 0.0491
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No