Information card for entry 4030029

Structure parameters

• Formula: C23 H18 N4 O3
• Calculated formula: C23 H18 N4 O3
• SMILES: n1(c(n(cc1)=NC(=O)c1ccccc1)c1ccc(cc1)N(=O)=O)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: 5.87321 ± 0.0001 Å
• b: 16.3775 ± 0.0003 Å
• c: 19.4994 ± 0.0003 Å
• α: 90°
• β: 96.9849 ± 0.0016°
• γ: 90°
• Cell volume: 1861.7 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No