• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

5-氯-（5-苯基-1-吡唑-3-基）苯-1,2-二胺的晶体结构

Crystal structure of 5-chloro--(5-phenyl-1-pyrazol-3-yl)benzene-1,2-di-amine.

作者信息

Yartsev Yegor, Palchikov Vitaliy, Gaponov Alexandr, Shishkina Svitlana

机构信息

V. N. Karazin Kharkiv National University, 4 Svobody Sq, Kharkiv 61077, Ukraine.

Oles Honchar Dnipropetrovsk National University, 72 Gagarina St, Dnipropetrovsk 49010, Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 May 26;73(Pt 6):876-879. doi: 10.1107/S2056989017007381. eCollection 2017 Jun 1.

DOI:10.1107/S2056989017007381
PMID:28638649
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5458314/
Abstract

The title compound, CHClN, crystallizes with two independent mol-ecules ( and ) in the asymmetric unit, which are far from planar as a result of steric repulsion between the rings. The benzene and phenyl rings are inclined to the central pyrazole ring by 46.64 (10) and 17.87 (10)° in mol-ecule , and by 40.02 (10) and 14.18 (10)° in mol-ecule . The aromatic rings are inclined to one another by 58.77 (9)° in mol-ecule , and 36.95 (8)° in mol-ecule . In the crystal, the and mol-ecules are linked by two pairs of N-H⋯N hydrogen bonds forming - dimers. These are further linked by a fifth N-H⋯N hydrogen bond, forming tetra-mer-like units that stack along the -axis direction, forming columns, which are in turn linked by C-H⋯π inter-actions, forming layers parallel to the plane.

摘要

标题化合物CHClN在不对称单元中结晶出两个独立的分子（和），由于环之间的空间排斥作用，这两个分子远非平面结构。在分子中，苯环和苯基环与中心吡唑环的夹角分别为46.64 (10)°和17.87 (10)°，在分子中分别为40.02 (10)°和14.18 (10)°。在分子中，芳香环彼此间的夹角为58.77 (9)°，在分子中为36.95 (8)°。在晶体中，和分子通过两对N-H⋯N氢键相连形成二聚体。这些二聚体又通过第五个N-H⋯N氢键进一步相连，形成沿轴方向堆叠的类似四聚体的单元，形成柱体，柱体又通过C-H⋯π相互作用相连，形成平行于平面的层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/8d9ba04c0cbc/e-73-00876-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/c2784afb75de/e-73-00876-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/c6508f7c13e7/e-73-00876-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/927439c9cc9d/e-73-00876-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/704fe3d1770f/e-73-00876-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/8d9ba04c0cbc/e-73-00876-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/c2784afb75de/e-73-00876-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/c6508f7c13e7/e-73-00876-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/927439c9cc9d/e-73-00876-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/704fe3d1770f/e-73-00876-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/903a/5458314/8d9ba04c0cbc/e-73-00876-fig5.jpg

相似文献

1
Crystal structure of 5-chloro--(5-phenyl-1-pyrazol-3-yl)benzene-1,2-di-amine.5-氯-（5-苯基-1-吡唑-3-基）苯-1,2-二胺的晶体结构
Acta Crystallogr E Crystallogr Commun. 2017 May 26;73(Pt 6):876-879. doi: 10.1107/S2056989017007381. eCollection 2017 Jun 1.
2
Crystal structure and Hirshfeld surface analysis of -{2-[()-(4-methyl-benzyl-idene)amino]-phen-yl}-2-(5-methyl-1--pyrazol-3-yl)acetamide hemihydrate.-{2-[（）-（4-甲基-亚苄基）氨基]-苯基}-2-（5-甲基-1H-吡唑-3-基）乙酰胺半水合物的晶体结构和 Hirshfeld 表面分析
Acta Crystallogr E Crystallogr Commun. 2019 Jan 8;75(Pt 2):154-158. doi: 10.1107/S2056989018017747. eCollection 2019 Feb 1.
3
Crystal structures of -(4-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide and -(3-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide.-（4-氯苯基）-2-[(4,6-二氨基嘧啶-2-基)硫烷基]乙酰胺和-（3-氯苯基）-2-[(4,6-二氨基嘧啶-2-基)硫烷基]乙酰胺的晶体结构
Acta Crystallogr E Crystallogr Commun. 2017 Mar 3;73(Pt 4):467-471. doi: 10.1107/S2056989017003243. eCollection 2017 Apr 1.
4
Co-crystallization of a neutral mol-ecule and its zwitterionic tautomer: structure and Hirshfeld surface analysis of 5-methyl-4-(5-methyl-1-pyrazol-3-yl)-2-phenyl-2,3-di-hydro-1-pyrazol-3-one 5-methyl-4-(5-methyl-1-pyrazol-2-ium-3-yl)-3-oxo-2-phenyl-2,3-di-hydro-1-pyrazol-1-ide monohydrate.一种中性分子与其两性离子互变异构体的共结晶：5-甲基-4-(5-甲基-1-吡唑-3-基)-2-苯基-2,3-二氢-1-吡唑-3-酮5-甲基-4-(5-甲基-1-吡唑-2-鎓-3-基)-3-氧代-2-苯基-2,3-二氢-1-吡唑-1-化物一水合物的结构和 Hirshfeld 表面分析
Acta Crystallogr E Crystallogr Commun. 2019 Apr 5;75(Pt 5):565-570. doi: 10.1107/S2056989019004389. eCollection 2019 May 1.
5
Crystal structures and anti-oxidant capacity of ()-5-benz-yloxy-2-{[(4-chloro-phen-yl)imino]-meth-yl}phenol and ()-5-benz-yloxy-2-({[2-(1-indol-3-yl)eth-yl]iminium-yl}meth-yl)phenolate.（）-5-苄氧基-2-{[（4-氯苯基）亚氨基]-甲基}苯酚和（）-5-苄氧基-2-（{[2-（1-吲哚-3-基）乙基]亚胺基}甲基）苯酚盐的晶体结构与抗氧化能力
Acta Crystallogr E Crystallogr Commun. 2018 Mar 9;74(Pt 4):478-482. doi: 10.1107/S2056989018003687. eCollection 2018 Apr 1.
6
4-[(1)-({[(Benzyl-sulfan-yl)methane-thio-yl]amino}-imino)-meth-yl]benzene-1,3-diol chloro-form hemisolvate: crystal structure, Hirshfeld surface analysis and computational study.4-[(1)-({[(苄基硫烷基)甲硫基]氨基}-亚氨基)-甲基]苯-1,3-二醇氯仿半溶剂化物：晶体结构、 Hirshfeld表面分析及计算研究
Acta Crystallogr E Crystallogr Commun. 2020 Jun 2;76(Pt 7):990-997. doi: 10.1107/S2056989020007070. eCollection 2020 Jul 1.
7
Crystal structure of (E)-2-{[(4-anilinophen-yl)imino]-meth-yl}phenol.（E）-2-{[（4-苯胺基苯基）亚氨基]甲基}苯酚的晶体结构
Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):28-30. doi: 10.1107/S2056989014026309.
8
Crystal structures of trans-di-chlorido-tetra-kis-[1-(2,6-diiso-propyl-phen-yl)-1H-imidazole-κN (3)]iron(II), trans-di-bromido-tetra-kis-[1-(2,6-diiso-propyl-phen-yl)-1H-imidazole-κN (3)]iron(II) and trans-di-bromido-tetra-kis-[1-(2,6-diiso-propyl-phen-yl)-1H-imidazole-κN (3)]iron(II) diethyl ether disolvate.反式二氯代四[1-(2,6-二异丙基苯基)-1H-咪唑-κN(3)]铁(II)、反式二溴代四[1-(2,6-二异丙基苯基)-1H-咪唑-κN(3)]铁(II)以及反式二溴代四[1-(2,6-二异丙基苯基)-1H-咪唑-κN(3)]铁(II)二乙醚溶剂合物的晶体结构
Acta Crystallogr Sect E Struct Rep Online. 2014 Jul 19;70(Pt 8):72-6. doi: 10.1107/S1600536814014056. eCollection 2014 Aug 1.
9
4-{2-[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]thia-zol-4-yl}benzonitrile.4-{2-[5-(4-氯苯基)-1-(4-氟苯基)-1H-吡唑-3-基]噻唑-4-基}苯甲腈
Acta Crystallogr Sect E Struct Rep Online. 2010 Aug 11;66(Pt 9):o2286-7. doi: 10.1107/S1600536810031405.
10
Crystal structure of (E)-N-{[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl-idene}hydroxyl-amine.
Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 31;70(Pt 11):o1216-7. doi: 10.1107/S1600536814023514. eCollection 2014 Nov 1.

引用本文的文献

1
Crystal structure and Hirshfeld surface analysis of 4-(2-chloro-eth-yl)-5-methyl-1,2-di-hydro-pyrazol-3-one.4-(2-氯乙基)-5-甲基-1,2-二氢吡唑-3-酮的晶体结构与 Hirshfeld 表面分析
Acta Crystallogr E Crystallogr Commun. 2024 Jan 31;80(Pt 2):223-227. doi: 10.1107/S2056989024000835. eCollection 2024 Feb 1.

本文引用的文献

1
The Cambridge Structural Database.剑桥结构数据库。
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):171-9. doi: 10.1107/S2052520616003954. Epub 2016 Apr 1.
2
Potent and selective inhibitors of CDPK1 from and based on a 5-aminopyrazole-4-carboxamide scaffold.基于5-氨基吡唑-4-甲酰胺支架的来自[具体来源1]和[具体来源2]的CDPK1的强效和选择性抑制剂。
ACS Med Chem Lett. 2014 Jan 9;5(1):40-44. doi: 10.1021/ml400315s.
3
Recent developments in azole compounds as antibacterial and antifungal agents.唑类化合物作为抗菌和抗真菌药物的最新进展。
Curr Top Med Chem. 2013 Aug;13(16):1963-2010. doi: 10.2174/15680266113139990125.
4
Synthesis of a series of monosaccharide-fipronil conjugates and their phloem mobility.合成一系列单糖-氟虫腈缀合物及其韧皮部移动性。
J Agric Food Chem. 2013 May 8;61(18):4236-41. doi: 10.1021/jf400888c. Epub 2013 Apr 24.
5
N-(5-Phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine.N-（5-苯基-1H-吡唑-3-基）苯-1,2-二胺
Acta Crystallogr Sect E Struct Rep Online. 2010 Mar 17;66(Pt 4):o841. doi: 10.1107/S1600536810009104.
6
Comprehensive DFT and MP2 level investigations of reaction of 2,3-dihydro-1,5-benzodiazepine-2-thiones with hydrazine.综合密度泛函理论和 MP2 水平研究 2,3-二氢-1,5-苯并二氮杂-2-硫酮与肼的反应。
J Phys Chem A. 2009 Oct 22;113(42):11376-81. doi: 10.1021/jp9047709.
7
Structure validation in chemical crystallography.化学晶体学中的结构验证
Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55. doi: 10.1107/S090744490804362X. Epub 2009 Jan 20.
8
A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
9
Two isomeric reaction products: hydrogen-bonded sheets in methyl 4-(5-amino-3-phenyl-1H-pyrazol-1-yl)-3-nitrobenzoate and hydrogen-bonded chains of edge-fused rings in methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate.两种异构反应产物：4-(5-氨基-3-苯基-1H-吡唑-1-基)-3-硝基苯甲酸甲酯中的氢键片层结构以及3-硝基-4-[(5-苯基-1H-吡唑-3-基)氨基]苯甲酸甲酯中的边缘稠合环氢键链结构。
Acta Crystallogr C. 2007 Sep;63(Pt 9):o510-3. doi: 10.1107/S010827010703346X. Epub 2007 Aug 9.
10
5-heteroatom substituted pyrazoles as canine COX-2 inhibitors. Part 1: Structure-activity relationship studies of 5-alkylamino pyrazoles and discovery of a potent, selective, and orally active analog.5-杂原子取代吡唑类化合物作为犬类COX-2抑制剂。第1部分：5-烷基氨基吡唑的构效关系研究及一种高效、选择性和口服活性类似物的发现。
Bioorg Med Chem Lett. 2006 Jan 15;16(2):288-92. doi: 10.1016/j.bmcl.2005.10.006. Epub 2005 Nov 3.