X-ray Mapping in Heterocyclic Design: IX. X-ray Structure Investigation of Conjugated Aminodienes

V. B. Rybakov; E. V. Babaev; A. A. Tsisevich; A. V. Arakcheeva; A. Schoenleber

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X-ray Mapping in Heterocyclic Design: IX. X-ray Structure Investigation of Conjugated Aminodienes

机译：杂环设计中的X射线映射：IX。共轭氨基二烯的X射线结构研究

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The single-crystal structures of two aminodienes containing an oxazole fragment, namely, 1-piperidyl-4-[5-(4-nitrophenyl)-oxazol-2-yl]-buta-1,3-diene C_(18)H_(19)N_3O_3 (IIa) and 1-hexamethyleneimine-4-[5-(4-nitrophenyl)-oxazol-2-yl]-buta-1,3-diene C_(19)H_(21)N_3O_3 (IIb), are studied by X-ray diffraction. Structures IIa [a = 16.181 (6) A, b = 5.939(3) A, c -17.337(9) A, β = 96.3(2)°, Z = 4, and space group P2_1] and IIb [a = 7.4704(11) A, b = 10.9904(19) A, c = 43.434(6)A, β = 91.24(1)°, Z = 8, and space group P2_1/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.

机译：含有恶唑片段的两个氨基二烯的单晶结构，即1-哌啶基-4- [5-（4-硝基苯基）-恶唑-2-基]-丁-1,3-二烯C_（18）H_（ 19）N_3O_3（IIa）和1-六亚甲基亚胺-4- [5-（4-硝基苯基）-恶唑-2-基]-丁-1,3-二烯C_（19）H_（21）N_3O_3（IIb） X射线衍射研究。结构IIa [a = 16.181（6）A，b = 5.939（3）A，c -17.337（9）A，β= 96.3（2）°，Z = 4，以及空间群P2_1]和IIb [a = 7.4704 （11）A，b = 10.9904（19）A，c = 43.434（6）A，β= 91.24（1）°，Z = 8，并且空间组P2_1 / c]通过直接方法求解并精化为R分别为0.060和0.238。尽管化合物IIa和IIb中环胺的环大小不同，但两个结构的设计相同。每个结构包含两个拓扑相同但晶体学独立的分子。在结构IIa中，在恶唑片段的N原子与二烯片段的H原子之间形成分子内氢键。在结构IIb中，不存在类似的键。

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《Crystallography reports》 |2002年第1期|共6页
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V. B. Rybakov; E. V. Babaev; A. A. Tsisevich; A. V. Arakcheeva; A. Schoenleber;
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1. X-ray Mapping in Heterocyclic Design: IX. X-ray Structure Investigation of Conjugated Aminodienes [J] . V. B. Rybakov, E. V. Babaev, A. A. Tsisevich, Crystallography reports . 2002,第Suppla1期

机译：杂环设计中的X射线映射：IX。共轭氨基二烯的X射线结构研究
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X-ray Mapping in Heterocyclic Design: IX. X-ray Structure Investigation of Conjugated Aminodienes

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