Suppr超能文献

N-(1,5-二甲基-3-氧代-2-苯基-2,3-二氢-1H-吡唑-4-基)-2-苯基乙酰胺

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-phenyl-acetamide.

作者信息

Kaur Manpreet, Jasinski Jerry P, Anderson Brian J, Yathirajan H S, Narayana B

机构信息

Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Nov 6;69(Pt 12):o1726-7. doi: 10.1107/S1600536813029590.

Abstract

The title compound, C19H19N3O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the pyrazole ring adopts a slightly disordered half-chair conformation while in B it is planar [r.m.s. deviation = 0.0386 (15) Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2 (8) in A and 38.2 (3)° in B. The N-phenyl substituent on the pyrazole ring is twisted by 46.5 (2) in A and 58.6 (4)° in B while the extended phenyl ring is twisted by 82.2 (8) in A and 87.5 (9)° in B. The mean plane of the amide group forms an angle of 74.8 (3) in A and 67.7 (1)° in B with respect to the phenyl ring. In addition, the amide group is rotated by 51.4 (1) in A and 53.6 (2)° in B from the the mean plane of the pyrazole ring. In the crystal, the two molecules are linked via N-H⋯O hydrogen bonds, supported by weak C-H⋯O inter-actions, forming dimers enclosing an R 2 (2)(10) ring motif. The dimers are linked via C-H⋯O inter-actions, forming a three-dimensional structure.

摘要

标题化合物C₁₉H₁₉N₃O₂在不对称单元中结晶出两个独立的分子(A和B)。在分子A中,吡唑环呈略微无序的半椅构象,而在分子B中它是平面的[r.m.s.偏差 = 0.0386 (15) Å]。两个苯环平均平面之间的二面角在A中为56.2 (8)°,在B中为38.2 (3)°。吡唑环上的N - 苯基取代基在A中扭转了46.5 (2)°,在B中扭转了58.6 (4)°,而延伸的苯环在A中扭转了82.2 (8)°,在B中扭转了87.5 (9)°。酰胺基团的平均平面相对于苯环在A中形成74.8 (3)°的角,在B中形成67.7 (1)°的角。此外,酰胺基团相对于吡唑环的平均平面在A中旋转了51.4 (1)°,在B中旋转了53.6 (2)°。在晶体中,两个分子通过N - H⋯O氢键相连,弱C - H⋯O相互作用提供支持,形成包含R₂²(10)环 motif的二聚体。这些二聚体通过C - H⋯O相互作用相连,形成三维结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c064/3885014/ece42da3f834/e-69-o1726-fig1.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验