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4-（4-氯苯基）-8-碘-2-甲基-6-氧代-1,6-二氢-4H-嘧啶并[2,1-b]喹唑啉-3-羧酸甲酯

Methyl 4-(4-chloro-phen-yl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4H-pyrimido[2,1-b]quinazoline-3-carboxyl-ate.

作者信息

Nayak Susanta K, Venugopala K N, Odhav Bharti

机构信息

Center for Nano Science and Technology@Polimi, Istituto Italiano di Tecnologia, Via Pascoli 70/3-20133 Milan, Italy.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Jan 1;69(Pt 1):o123-4. doi: 10.1107/S1600536812050787. Epub 2012 Dec 22.

DOI:10.1107/S1600536812050787
PMID:23476385
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3588318/
Abstract

In the title compound, C20H15ClIN3O3, the dihedral angle between the quinazolinone ring system [r.m.s. deviation = 0.047 (2) Å] and the pendant benzene ring is 82.63 (11)°. The mol-ecular conformation is stabilized by intra-molecular C-H⋯O inter-actions. In the crystal, the mol-ecules are linked by N-H⋯O hydrogen bonds into chains along the a-axis direction. Another set of chains propagating along [101] is formed due to inter-molecular I⋯Cl short contacts of 3.427 (1) Å, thus giving layers parallel to (010). The layers are connected by C-H⋯π and π-π inter-actions, the shortest distance between the centroids of aromatic rings being 3.8143 (16) Å.

摘要

在标题化合物C₂₀H₁₅ClIN₃O₃中，喹唑啉酮环系[r.m.s.偏差 = 0.047 (2) Å]与悬垂苯环之间的二面角为82.63 (11)°。分子构象通过分子内C—H⋯O相互作用得以稳定。在晶体中，分子通过N—H⋯O氢键沿a轴方向连接成链。由于分子间I⋯Cl短接触距离为3.427 (1) Å，形成了另一组沿[101]方向延伸的链，从而产生平行于(010)的层。这些层通过C—H⋯π和π—π相互作用相连，芳香环质心之间的最短距离为3.8143 (16) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0e8/3588318/978007b443c3/e-69-0o123-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0e8/3588318/b9d10983fd7b/e-69-0o123-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0e8/3588318/978007b443c3/e-69-0o123-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0e8/3588318/b9d10983fd7b/e-69-0o123-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0e8/3588318/978007b443c3/e-69-0o123-fig2.jpg

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