X-ray mapping in heterocyclic design: IX. X-ray structure investigation of conjugated aminodienes |
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Authors: | V B Rybakov E V Babaev A A Tsisevich A V Arakcheeva A Schoenleber |
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Institution: | (1) Faculty of Chemistry, Moscow State University, Vorob’evy gory, Moscow, 119899, Russia;(2) Baikov Institute of Metallurgy and Materials, Russian Academy of Sciences, Leninskii pr. 49, Moscow, 119991, Russia;(3) Institute of Crystallography, University of Lausanne, BSP, 1015 Lausanne, Switzerland |
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Abstract: | The single-crystal structures of two aminodienes containing an oxazole fragment, namely, 1-pip-eridyl-4-5-(4-nitrophenyl)-oxazol-2-yl]-buta-1,3-diene C 18 H 19 N 3 O 3 (IIa) and 1-hexamethyleneimine-4-5-(4-nitrophenyl)-oxazol-2-yl]-buta-1,3-diene C19H21N3O3 (IIb), are studied by X-ray diffraction. Structures IIa a = 16.181(6) Å, b = 5.939(3) Å, c = 17.337(9) Å, β = 96.13(2)°, Z = 4, and space group P21] and IIb a = 7.4704(11) Å, b = 10.9904(19) Å, c = 43.434(6) Å, β = 91.24(1)°, Z = 8, and space group P21/c] are solved by the direct method and refined to R = 0.060 and 0.238, respectively. Although the ring sizes of the cyclic amines in compounds IIa and IIb are different, the designs of two structures are identical. Each structure contains two topologically identical but crystallographically independent molecules. In structure IIa, the intramolecular hydrogen bonds between the N atoms of the oxazole fragments and the H atoms of the diene fragments are formed. In structure IIb, similar bonds are absent. |
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