5,5-双-(4-甲基-苄基)嘧啶-2,4,6(1H,3H,5H)-三酮一水合物的晶体结构
Crystal structure of 5,5-bis-(4-methyl-benz-yl)pyrimidine-2,4,6(1H,3H,5H)-trione monohydrate.
作者信息
Ravi Kiran Bhaskarachar, Suchetan Parameshwar Adimule, Amar Hosamani, Vijayakumar Giriyapura R
机构信息
Prof. CNR Rao Centre for Advanced Materials and Department of Chemistry, UCS, Tumkur University, Tumkur 572 103, India.
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):19-21. doi: 10.1107/S205698901402619X.
Abstract
The asymmetric unit of the title compound, C20H20N2O3·H2O, contains two independent mol-ecules (A and B), with similar conformations and two independent water mol-ecules. In the crystal, N-H⋯O and Owater-H⋯O hydrogen bonds link all moieties into two crystallographically independent kinds of sheets parallel to the ac plane. These independent sheets, each containing either A or B mol-ecules, are further alternately stacked along the b axis and inter-connected via C-H⋯πar-yl inter-actions.
摘要
标题化合物C20H20N2O3·H2O的不对称单元包含两个独立分子（A和B），它们具有相似的构象以及两个独立的水分子。在晶体中，N-H⋯O和Owater-H⋯O氢键将所有部分连接成与ac平面平行的两种晶体学独立的片层。这些独立的片层，每个包含A或B分子，进一步沿b轴交替堆叠，并通过C-H⋯π芳基相互作用相互连接。
相似文献
1
Crystal structure of 5,5-bis-(4-methyl-benz-yl)pyrimidine-2,4,6(1H,3H,5H)-trione monohydrate.
Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):19-21. doi: 10.1107/S205698901402619X.
2
Crystal structures of three N-(aryl-sulfon-yl)-4-fluoro-benzamides.
Acta Crystallogr E Crystallogr Commun. 2016 Mar 31;72(Pt 4):575-82. doi: 10.1107/S2056989016005089. eCollection 2016 Apr 1.
3
2-[2-Chloro-5-(trifluoro-methyl)-phen-yl]hexa-hydro-pyrimidine monohydrate.
Acta Crystallogr Sect E Struct Rep Online. 2008 Aug 30;64(Pt 9):o1840-1. doi: 10.1107/S1600536808027232.
4
Crystal structures of isomeric 3,5-di-chloro--(2,3-di-methyl-phen-yl)benzene-sulfonamide, 3,5-di-chloro--(2,6-di-methyl-phen-yl)benzene-sulfonamide and 3,5-di-chloro--(3,5-di-methyl-phen-yl)benzene-sulfonamide.
Acta Crystallogr E Crystallogr Commun. 2017 Apr 11;73(Pt 5):673-677. doi: 10.1107/S2056989017005230. eCollection 2017 May 1.
5
4-(4-Chloro-phen-yl)-6-hydr-oxy-5-(2-thienyl-carbonyl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.
Acta Crystallogr Sect E Struct Rep Online. 2009 May 20;65(Pt 6):o1339. doi: 10.1107/S1600536809017097.
6
Crystal structure of ()-4-hy-droxy-'-(3-meth-oxy-benzyl-idene)benzohydrazide.
Acta Crystallogr E Crystallogr Commun. 2016 Aug 26;72(Pt 9):1339-1342. doi: 10.1107/S2056989016013268. eCollection 2016 Sep 1.
7
Crystal structure of 2,5-dimethyl-3-(2-methyl-phenyl-sulfon-yl)-1-benzo-furan.
Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 24;70(Pt 11):o1181-2. doi: 10.1107/S1600536814022788. eCollection 2014 Nov 1.
8
Crystal structure and Hirshfeld surface analysis of (2)-3-oxo--phenyl-2-[(1-pyrrol-2-yl)methylidene]butanamide monohydrate.
Acta Crystallogr E Crystallogr Commun. 2023 Nov 14;79(Pt 12):1142-1146. doi: 10.1107/S2056989023009799. eCollection 2023 Dec 1.
9
Crystal structure of ()-2-(furan-2-yl-methyl-idene)-2,3,4,9-tetra-hydro-1-carbazol-1-one.
Acta Crystallogr E Crystallogr Commun. 2018 Jan 1;74(Pt 1):59-61. doi: 10.1107/S2056989017017972.
10
N-(6-Bromo-meth-yl-2-pyrid-yl)acetamide.
Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 4;66(Pt 10):o2500. doi: 10.1107/S1600536810035026.
引用本文的文献
1
The Sensitivity of Structure to Ionic Radius and Reaction Stoichiometry: A Crystallographic Study of Metal Coordination and Hydrogen Bonding in Barbiturate Complexes of All Five Alkali Metals Li-Cs.
Molecules. 2024 Mar 27;29(7):1495. doi: 10.3390/molecules29071495.
2
The Hydrogen Bonded Structures of Two 5-Bromobarbituric Acids and Analysis of Unequal C5-X and C5-X' Bond Lengths (X = X' = F, Cl, Br or Me) in 5,5-Disubstituted Barbituric Acids.
Crystals (Basel). 2016 Apr 22;6(4):47. doi: 10.3390/cryst6040047.
本文引用的文献
1
Design, synthesis and anticancer activities of hybrids of indole and barbituric acids--identification of highly promising leads.
Bioorg Med Chem Lett. 2009 Jun 1;19(11):3054-8. doi: 10.1016/j.bmcl.2009.04.014. Epub 2009 Apr 9.
2
Barbiturates for the treatment of intracranial hypertension after traumatic brain injury.
Crit Care. 2008;12(5):185. doi: 10.1186/cc7020. Epub 2008 Oct 20.
3
A short history of SHELX.
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
4
An efficient synthesis of novel pyrano[2,3-d]- and furopyrano[2,3-d]pyrimidines via indium-catalyzed multi-component domino reaction.
Beilstein J Org Chem. 2006 Jun 13;2:11. doi: 10.1186/1860-5397-2-11.
5
Inhibition of activator protein 1 by barbiturates is mediated by differential effects on mitogen-activated protein kinases and the small G proteins ras and rac-1.
J Pharmacol Exp Ther. 2004 Dec;311(3):1232-40. doi: 10.1124/jpet.104.071332. Epub 2004 Jul 19.
6
EXPERIMENTAL AND CLINICAL USE OF FLUORINATED PYRIMIDINES IN CANCER CHEMOTHERAPY.
Cancer Res. 1963 Sep;23:1226-43.
7
Barbiturates.
Pediatr Rev. 1997 Aug;18(8):260-4; quiz 265. doi: 10.1542/pir.18-8-260.
8
Both 2',3'-dideoxythymidine and its 2',3'-unsaturated derivative (2',3'-dideoxythymidinene) are potent and selective inhibitors of human immunodeficiency virus replication in vitro.
Biochem Biophys Res Commun. 1987 Jan 15;142(1):128-34. doi: 10.1016/0006-291x(87)90460-8.
9
Analgesics. 3. Selected 1-substituted and 1,3-disubstituted 5-propionoxy-5-(1-phenylethyl)barbituric acids.
J Med Chem. 1975 Jul;18(7):694-6. doi: 10.1021/jm00241a010.
Zotero 插件