Information card for entry 4028701

Structure parameters

• Formula: C39 H59 N4 O2
• Calculated formula: C39 H59 N4 O2
• SMILES: O(N1C(C)(C)CCCC1(C)C)[C@H]([C@@H]1N(N=C(c2ccccc2)[C@@]1(C)CC=C)c1ccccc1)CON1C(CCCC1(C)C)(C)C.O(N1C(C)(C)CCCC1(C)C)[C@@H]([C@H]1N(N=C(c2ccccc2)[C@]1(C)CC=C)c1ccccc1)CON1C(CCCC1(C)C)(C)C
• Title of publication: Hydrazone Radical Promoted Vicinal Difunctionalization of Alkenes and Trifunctionalization of Allyls: Synthesis of Pyrazolines and Tetrahydropyridazines
• Authors of publication: Xiao-Yong Duan; Xiu-Long Yang; Ran Fang; Xie-Xue Peng; Wei Yu; Bing Han
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10692 - 10704
• a: 10.7783 ± 0.0006 Å
• b: 31.1615 ± 0.0016 Å
• c: 11.9415 ± 0.0007 Å
• α: 90°
• β: 113.234 ± 0.007°
• γ: 90°
• Cell volume: 3685.5 ± 0.4 ų
• Cell temperature: 121.16 ± 0.1 K
• Ambient diffraction temperature: 121.16 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1414
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No