Information card for entry 7153151

Structure parameters

• Formula: C18 H16 N4 O4
• Calculated formula: C18 H16 N4 O4
• SMILES: O1c2c(COCC1Cn1nnc(c3ccc(N(=O)=O)cc3)c1)cccc2
• 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: 6.0255 ± 0.0006 Å
• b: 10.3665 ± 0.0011 Å
• c: 13.6263 ± 0.0014 Å
• α: 92.903 ± 0.009°
• β: 97.168 ± 0.008°
• γ: 94.666 ± 0.008°
• Cell volume: 840.1 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0794
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1525
• 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