Information card for entry 7153152

Structure parameters

• Formula: C19 H20 N4 O3 S
• Calculated formula: C19 H20 N4 O3 S
• SMILES: S(=O)(=O)(c1c(O)cc(cc1)C)N(/C=C/Cn1nnc(c2ccccc2)c1)C
• Title of publication: Dual catalysis by Cu(i): facile single step click and intramolecular C-O bond formation leading to triazole tethered dihydrobenzodioxines/benzoxazines/benzoxathiines/benzodioxepines.
• Authors of publication: Nagarjuna Reddy, M.; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 42
• Pages of publication: 7350 - 7360
• a: 8.4958 ± 0.0006 Å
• b: 11.6503 ± 0.0008 Å
• c: 18.9628 ± 0.0014 Å
• α: 90°
• β: 94.116 ± 0.001°
• γ: 90°
• Cell volume: 1872.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No