Information card for entry 7218553

Structure parameters

• Formula: C16 H15 N3 O3 S2
• Calculated formula: C16 H15 N3 O3 S
• SMILES: s1c(C(=O)c2nn(nc2c2cc(OC)c(OC)cc2)C)ccc1
• Title of publication: ZrO2 -supported Cu (ll) - β-cyclodextrin complex: Construction of 2, 4, 5-trisubstituted -1, 2, 3-triazoles via Azide-chalcone oxidative Cycloaddition and Post-Triazole Alkylation
• Authors of publication: Girish, Yarabally R.; Sharath kumar, Kothanahally S; Muddegowda, Umashankar; Lokanath, Neartur Krishnappagowda; Rangappa, Kanchugarakoppal S.; shashikanth, seena
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.5729 ± 0.0013 Å
• b: 9.0487 ± 0.0016 Å
• c: 22.692 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1555 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No