Information card for entry 1555603

Structure parameters

• Formula: C20 H16 N4 O2
• Calculated formula: C20 H16 N4 O2
• SMILES: O=C(N1N=C(c2ccc(C#N)cc2)CCC1c1ccc(cc1)C#N)C.O
• Title of publication: Fluoride-Assisted Synthesis of 1,4,5,6-Tetrahydropyridazines via [4 + 2] Cyclodimerization of in Situ-Generated Azoalkenes Followed by a C-N Bond Cleavage.
• Authors of publication: Shelke, Anil M.; Suryavanshi, Gurunath
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3968 - 3971
• a: 6.1927 ± 0.0007 Å
• b: 35.576 ± 0.004 Å
• c: 8.386 ± 0.0009 Å
• α: 90°
• β: 106.723 ± 0.002°
• γ: 90°
• Cell volume: 1769.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No