Information card for entry 7153149

Structure parameters

• Formula: C17 H14 Cl N3 O2
• Calculated formula: C17 H14 Cl N3 O2
• SMILES: Clc1cc2c(OCC(O2)Cn2cc(nn2)c2ccccc2)cc1
• 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: 11.177 ± 0.0011 Å
• b: 5.4737 ± 0.0004 Å
• c: 25.78 ± 0.003 Å
• α: 90°
• β: 100.299 ± 0.009°
• γ: 90°
• Cell volume: 1551.8 ± 0.3 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: 0.1291
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No