Crystal structures of (5RS)-(Z)-4-5-(furan-2-yl)-3-phenyl-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid and (5RS)-(Z)-4-5-(furan-2-yl)-3-(thio#173;phen-2-yl)-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid

Borisova K.K.; Toze F.A.A.; Yagafarov N.Z.Zubkov F.I.Dorovatovskii P.V.Zubavichus Y.V.Khrustalev V.N.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structures of (5RS)-(Z)-4-5-(furan-2-yl)-3-phenyl-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid and (5RS)-(Z)-4-5-(furan-2-yl)-3-(thio#173;phen-2-yl)-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid

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Crystal structures of (5RS)-(Z)-4-5-(furan-2-yl)-3-phenyl-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid and (5RS)-(Z)-4-5-(furan-2-yl)-3-(thio#173;phen-2-yl)-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid

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The title compounds, C17H14N2O4 (I) and C15H12N2O4S (II), possess very similar mol#173;ecular geometries. In both mol#173;ecules, the central 1,3,5-tris#173;ubstituted di#173;hydro#173;pyrazole ring adopts an envelope conformation. The oxobutenoic acid fragment has an almost planar Z conformation r.m.s. deviations of 0.049 and 0.022#8197;#197;, respectively, for (I) and (II) which is determined by the both bond conjugation and the strong intra#173;molecular O#8212;H#8943;O hydrogen bond. The substituents in positions 1 and 3 of the di#173;hydro#173;pyrazole ring oxobutenoic acid and phenyl in (I) and oxobutenoic acid and thienyl in (II) are nearly coplanar with its basal plane the corresponding dihedral angles are 6.14#8197;(9) and 2.22#8197;(11)#176; in (I) and 6.27#8197;(12) and 3.91#8197;(11)#176; in (II). The furyl ring plane is twisted relative to the basal plane of the di#173;hydro#173;pyrazole ring by 85.51#8197;(8) and 88.30#8197;(7)#176; in (I) and (II), respectively. In the crystal of (I), mol#173;ecules form zigzag hydrogen-bonded chains along 001 by C#8212;H#8943;O hydrogen bonds, which are further packed in stacks along 100. Unlike (I), the crystal of (II) contains centrosymmetric hydrogen-bonded dimers formed by pairs of C#8212;H#8943;S hydrogen bonds, which are further linked by weak C#8212;H#8943;O hydrogen bonds into a three-dimensional framework.

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来源
《Acta Crystallographica Section E: Crystallographic Communications》 |2016年第11期|1557-1561|共5页
作者
Borisova K.K.; Toze F.A.A.; Yagafarov N.Z.Zubkov F.I.Dorovatovskii P.V.Zubavichus Y.V.Khrustalev V.N.;
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作者单位

Organic Chemistry Department, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklay St., Moscow 117198, Russian Federation;

Department of Chemistry, Faculty of Sciences, University of Douala, PO Box 24157, Douala, Republic of , Cameroon;

National Research Centre "Kurchatov Institute", 1 Acad. Kurchatov Sq., Moscow 123182, Russian Federation;

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CRYSTAL STRUCTURE; INTRAMOLECULAR DIELS-ALDER REACTION; FURAN; THIOPHENE;

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7. Effect of beta-Cyclodextrin on Mucochloric Acid and 3-Chloro-4-(dichloromethyl)-5-hydrox-2(5H)-furanone [R] . Politzer, I. R., Crago, K. T., Benjamin, W., 1991

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Crystal structures of (5RS)-(Z)-4-5-(furan-2-yl)-3-phenyl-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid and (5RS)-(Z)-4-5-(furan-2-yl)-3-(thio#173;phen-2-yl)-4,5-di#173;hydro-1H-pyrazol-1-yl-4-oxobut-2-enoic acid

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