Information card for entry 4030030

Structure parameters

• Formula: C21 H19 N3 O3
• Calculated formula: C21 H19 N3 O3
• SMILES: n1(c(ncc1)\C(C(=O)OC)=C/NC(=O)c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis and Direct C2 Functionalization of Imidazolium and 1,2,4-Triazolium N-Imides.
• Authors of publication: Panmand, Deepak S.; Jishkariani, Davit; Hall, C. Dennis; Steel, Peter J.; Asiri, Abdullah M.; Katritzky, Alan R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10593
• a: 7.8812 ± 0.0003 Å
• b: 9.817 ± 0.0003 Å
• c: 11.9498 ± 0.0004 Å
• α: 95.127 ± 0.003°
• β: 105.452 ± 0.003°
• γ: 99.544 ± 0.003°
• Cell volume: 870.08 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0436
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No