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3-(2,5-二甲基-呋喃-3-基)-1H-吡唑-5-醇与3-(丙烷-2-亚基)肼基甲酸乙酯(1/1)

3-(2,5-Dimethyl-furan-3-yl)-1H-pyrazol-5-ol-ethyl 3-(propan-2-yl-idene)carbazate (1/1).

作者信息

Shahani Tara, Fun Hoong-Kun, Ragavan R Venkat, Vijayakumar V, Sarveswari S

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 31;66(Pt 11):o3020-1. doi: 10.1107/S1600536810043886.

Abstract

In the title 1:1 adduct, C(6)H(12)N(2)O(2)·C(9)H(10)N(2)O(2), the maximum deviations from the 1H-pyrazole-5-ol and furan rings are 0.014 (1) and 0.003 (1) Å, respectively. The dihedral angle formed between the 1H-pyrazol-5-ol and 2,5-dimethyl-furan rings is 21.07 (5)°. In the crystal, pairs of inter-molecular O-H⋯N hydrogen bonds form inversion dimers of the 3-(2,5-dimethyl-furan-3-yl)-1H-pyrazol-5-ol species, generating R(2) (2)(8) ring motifs. Mol-ecules are further linked by inter-molecular N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds to form ribbons along the [010] direction containing bifurcated R(1) (2)(5) and R(2) (1)(7) ring motifs. Further stablization of the packing is provided by weak π-π [centroid-centroid distance = 3.5686 (15) Å] and C-H⋯π inter-actions.

摘要

在标题为1:1加合物C(6)H(12)N(2)O(2)·C(9)H(10)N(2)O(2)中,1H-吡唑-5-醇和呋喃环的最大偏差分别为0.014 (1) Å和0.003 (1) Å。1H-吡唑-5-醇与2,5-二甲基呋喃环之间形成的二面角为21.07 (5)°。在晶体中,分子间的O-H⋯N氢键对形成了3-(2,5-二甲基呋喃-3-基)-1H-吡唑-5-醇物种的反演二聚体,产生R(2) (2)(8)环基序。分子通过分子间的N-H⋯O、N-H⋯N和C-H⋯O氢键进一步连接,沿[010]方向形成包含分叉R(1) (2)(5)和R(2) (1)(7)环基序的带。堆积结构通过弱π-π [质心-质心距离 = 3.5686 (15) Å]和C-H⋯π相互作用进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a45/3009126/3b32f1a99212/e-66-o3020-fig1.jpg

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