Syntheses and Crystal Structures of Two Unsymmetrical 1,2,4,5-tetrazine Derivatives

Autor: Zhong-lu Ke, Feng Xu, Jun-Rong Jiang, Zhen-zhen Yang
Rok vydání: 2012
Předmět:
Zdroj: Journal of Chemical Crystallography. 42:600-605
ISSN: 1572-8854
1074-1542
DOI: 10.1007/s10870-012-0287-8
Popis: Two unsymmetrical 1,2,4,5-tetrazine derivatives, (6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-ylamino)methanol (C9H13N7O, 3) and 4-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl) morpholine (C11H15N7O, 4), were synthesized from 3,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine and the corresponding aliphatic amine (2-aminoethanol and morpholine, respectively), there structures were confirmed by single-crystal X-ray diffraction methods. Both molecules have very similar bond length and angle patterns, The crystal structures show that compound 3 is stabilized by intermolecular O–H–N, N–H–O hydrogen bonds and π–π interactions, while compound 4 is stabilized by π–π interactions. The structure analyses establish that compound 3 belongs to the monoclinic system, space group P2(1)/c, with crystal data a = 6.979(2) A, b = 9.563(3) A, c = 16.542(5) A, V = 1084.4(5) A3, Z = 4, F(000) = 496, R 1 = 0.0488, wR 2 = 0.1063. Compound 4 belongs to the orthorhombic system, space group P2(1)2(1)2(1), with crystal data a = 6.544(14) A, b = 12.085(3) A, c = 15.753(4) A, V = 1245.7(5) A3, Z = 4, F(000) = 552, R 1 = 0.0403, wR 2 = 0.0913.
Databáze: OpenAIRE
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