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Supporting information for: "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines"
(American Chemical Society (ACS), 2021)
Copies of 1H and 13C NMR spectra for the synthesized compounds; Extended computational results, and total electronic energies, number of imaginary frequencies; Cartesian coordinates of all structures.
CCDC 2057269: Experimental Crystal Structure Determination. Crystallographic data for "Charge assisted assembly of zwitterionic pyridone hydrates"
(The Cambridge Crystallographic Data Centre (CCDC), 2021)
UREZEZ : 4-methyl-6-oxo-5-(pyridin-1-ium-1-yl)-1,6-dihydropyridin-2-olate dihydrate Space Group: P 1 (2), Cell: a 7.2258(14)Å b 8.0470(16)Å c 11.287(2)Å, α 70.71(3)° β 74.88(3)° γ 79.85(3)°
Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"
(Elsevier, 2021)
Fig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry ...
CCDC 2009327: Experimental Crystal Structure Determination. Crystallographic data for "Synthesis, X-Ray Structures and Magnetic Properties of Ni(II) Complexes of Heteroaromatic Hydrazone"
(The Cambridge Crystallographic Data Centre (CCDC), 2020)
CUTCEC : bis(μ-azido-N1,N1)-diazido-bis(2-oxido-N,N,N-trimethyl-2-((1-(1,3-thiazol-2-yl)ethylidene)hydrazinylidene)ethan-1-aminium)-di-nickel dihydrate Space Group: P 1 (2), Cell: a 8.7014(8)Å b 9.9706(9)Å c 11.1502(10)Å, ...