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1.
Graham Smith Urs D. Wermuth 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(9):o327-o331
The structures of the open‐chain amide carboxylic acid rac‐cis‐2‐[(2‐methoxyphenyl)carbamoyl]cyclohexane‐1‐carboxylic acid, C15H19NO4, (I), and the cyclic imides rac‐cis‐2‐(4‐methoxyphenyl)‐3a,4,5,6,7,7a‐hexahydroisoindole‐1,3‐dione, C15H17NO3, (II), chiral cis‐3‐(1,3‐dioxo‐3a,4,5,6,7,7a‐hexahydroisoindol‐2‐yl)benzoic acid, C15H15NO4, (III), and rac‐cis‐4‐(1,3‐dioxo‐3a,4,5,6,7,7a‐hexahydroisoindol‐2‐yl)benzoic acid monohydrate, C15H15NO4·H2O, (IV), are reported. In the amide acid (I), the phenylcarbamoyl group is essentially planar [maximum deviation from the least‐squares plane = 0.060 (1) Å for the amide O atom] and the molecules form discrete centrosymmetric dimers through intermolecular cyclic carboxy–carboxy O—H...O hydrogen‐bonding interactions [graph‐set notation R22(8)]. The cyclic imides (II)–(IV) are conformationally similar, with comparable benzene ring rotations about the imide N—Car bond [dihedral angles between the benzene and isoindole rings = 51.55 (7)° in (II), 59.22 (12)° in (III) and 51.99 (14)° in (IV)]. Unlike (II), in which only weak intermolecular C—H...Oimide hydrogen bonding is present, the crystal packing of imides (III) and (IV) shows strong intermolecular carboxylic acid O—H...O hydrogen‐bonding associations. With (III), these involve imide O‐atom acceptors, giving one‐dimensional zigzag chains [graph‐set C(9)], while with the monohydrate (IV), the hydrogen bond involves the partially disordered water molecule which also bridges molecules through both imide and carboxy O‐atom acceptors in a cyclic R44(12) association, giving a two‐dimensional sheet structure. The structures reported here expand the structural database for compounds of this series formed from the facile reaction of cis‐cyclohexane‐1,2‐dicarboxylic anhydride with substituted anilines, in which there is a much larger incidence of cyclic imides compared to amide carboxylic acids. 相似文献
2.
Bin Li Hai‐Bin Song Chi‐Tung Hsu Ke‐Liang Zhang Chao Wu Hua‐Zheng Yang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o114-o117
The molecular structures of 2‐[4‐chloro‐2‐fluoro‐5‐(prop‐2‐ynyloxy)phenyl]‐1,3,4,5,6,7‐hexahydroisoindole‐1,3‐dione, C17H13ClFNO3, (I), and the isomeric compound 2‐[4‐chloro‐2‐fluoro‐5‐(prop‐2‐ynyloxy)phenyl]‐cis‐1,3,3a,4,7,7a‐hexahydroisoindole‐1,3‐dione, (II), are, as anticipated, significantly different in their conformations and in the distances between the farthest two atoms. The six‐membered ring of the 1,3,4,5,6,7‐hexahydroisoindole‐1,3‐dione moiety in (I) adopts a half‐chair conformation. The dihedral angle between the five‐membered dione ring of (I) and the benzene ring is 50.96 (7)°. The six‐membered ring of the cis‐1,3,3a,4,7,7a‐hexahydroisoindole‐1,3‐dione moiety in (II) adopts a boat conformation. The dihedral angle in (II) between the five‐membered dione ring and the benzene ring is 61.03 (13)°. In the crystal structures, the molecules are linked by C—H⋯O hydrogen bonds and weak π–π interactions. Compound (I) is a much more potent herbicide than (II). The Cl⋯H distances between the farthest two atoms in (I) and (II) are 11.37 and 9.97 Å, respectively. 相似文献
3.
N. Sharmila T. V. Sundar G. Satish A. Ilangovan P. Venkatesan 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(11):975-978
Isatin (1H‐indole‐2,3‐dione) derivatives represent synthetically useful substrates which can be used to prepare a broad range of heterocyclic compounds. In the title compounds, C18H17NO5, (I), and C15H10FNO2, (II), the isatin ring systems are planar and form a dihedral angle of 73.04 (7)° in (I) and 76.82 (11)° in (II) with the benzyl groups. The bicyclic scaffolds in both compounds are almost superimposable, with an r.m.s. deviation of 0.061 Å. The crystal structures of both derivatives are stabilized by C—H...O interactions. These contacts generate an R12(7) ring motif in (I) and a C(7) chain motif in (II). 相似文献
4.
A. Subbiah Pandi D. Velmurugan S. Shanmuga Sundara Raj Hoong‐Kun Fun P. R. Seshadri D. Thirumalai 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):821-824
10‐(4‐Fluorophenyl)‐3,3,6,6,9‐pentamethyl‐3,4,6,7,9,10‐hexahydroacridine‐1,8(2H,5H)‐dione, C24H28FNO2, (I), crystallizes with two crystallographically independent molecules (which differ slightly in conformation), while 10‐(4‐fluorophenyl)‐9‐propyl‐3,3,6,6‐tetramethyl‐3,4,6,7,9,10‐hexahydroacridine‐1,8(2H,5H)‐dione, C26H32FNO2, (II), crystallizes with one molecule per asymmetric unit. In both structures, the central ring in the acridine moiety is in a sofa conformation, while the outer rings adopt intermediate half‐chair/sofa conformations. The central pyridine ring is orthogonal to the substituted phenyl ring. In both structures, the packing of the crystal is stabilized by C—H?O intermolecular hydrogen bonds. 相似文献
5.
William H. Ojala Thomas M. Skrypek Brianna C. MacQueen Charles R. Ojala 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(12):o565-o570
Among the three compounds reported here, namely N‐(4‐fluorophenyl)‐β‐d ‐mannopyranosylamine, (I), N‐(3‐fluorophenyl)‐β‐d ‐mannopyranosylamine, (II), and N‐(2‐fluorophenyl)‐β‐d ‐mannopyranosylamine, (III), all with chemical formula C12H16FNO5, (I) and (II) are isostructural, whereas (III) assumes the same packing arrangement as the unfluorinated analogue N‐phenyl‐β‐d ‐mannopyranosylamine, (IV), which has been reported previously. Similarities with respect to the intermolecular hydrogen‐bonding patterns exist across the series (I)–(III). A packing motif that distinguishes the shared packing arrangement of (I) and (II) from that of (III) is a C—F...H—C chain of graph set C(4) that is preserved in the formal exchange of F and H atoms at the 4‐ and 3‐positions on the aromatic ring of (I) and (II), but is replaced by a different chain of graph set C(5) when the F atom is located at the 2‐position of the aromatic ring in (III). The steric role of the F atom in (I)–(III) is ambiguous but is examined here in detail. 相似文献
6.
Bin Li Yu‐Ming Lan Chi‐Tung Hsu Zhen‐Long Liu Hai‐Bin Song Chao Wu Hua‐Zheng Yang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o122-o126
The structures of methyl 5‐[2‐chloro‐4‐(trifluoromethyl)phenoxy]‐2‐nitrobenzoate, C15H9ClF3N3O5, (I), methyl 2‐chloro‐5‐[3‐methyl‐2,6‐dioxo‐4‐(trifluoromethyl)‐1,2,3,6‐tetrahydropyrimidin‐1‐yl]benzoate, C14H10ClF3N2O4, (II), and 2‐[4‐chloro‐2‐fluoro‐5‐(prop‐2‐ynyloxy)phenyl]‐4‐(trifluoromethyl)piperidine‐2,6‐dione, C15H10ClF4NO3, (III), are similar in their dihedral angles and in the distances between the farthest two atoms. There are two independent molecules in the structure of (I). The dihedral angles between the two aromatic rings in each molecule in (I), between the benzene and tetrahydropyrimidine rings in (II), and between the benzene ring and the five‐atom planar portion of the piperidine‐2,6‐dione ring in (III) are 80.78 (11)/89.75 (11), 89.13 (9) and 87.52 (13)°, respectively. The distances between the farthest two atoms, viz. O⋯F in the two molecules of (I), and Cl⋯F in (II) and (III), are 11.763 (7)/11.953 (6), 10.734 (10) and 10.889 (9) Å, respectively. In all three crystal structures, the molecules are linked to generate sheets of molecules via C—H⋯O interactions. 相似文献
7.
8.
Jorge Trilleras Jairo Quiroga Justo Cobo Michael B. Hursthouse Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(4):o134-o139
Molecules of 1,3‐dimethyl‐7‐(4‐methylphenyl)pyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C16H15N3O2, (I), are linked by paired C—H...O hydrogen bonds to form centrosymmetric R22(10) dimers, which are linked into chains by a single π–π stacking interaction. A single C—H...O hydrogen bond links the molecules of 7‐(biphenyl‐4‐yl)‐1,3‐dimethylpyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C21H17N3O2, (II), into C(10) chains, which are weakly linked into sheets by a π–π stacking interaction. In 7‐(4‐fluorophenyl)‐3‐methylpyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C14H10FN3O2, (III), an N—H...O hydrogen bond links the molecules into C(6) chains, which are linked into sheets by a π–π stacking interaction. The molecules of 7‐(4‐methoxyphenyl)‐3‐methylpyrido[2,3‐d]pyrimidine‐2,4(1H,3H)‐dione, C15H13N3O3, (IV), are also linked into C(6) chains by an N—H...O hydrogen bond, but here the chains are linked into sheets by a combination of two independent C—H...π(arene) hydrogen bonds. 相似文献
9.
R. Vishnupriya J. Suresh S. Sivakumar R. Ranjith Kumar 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(6):642-646
The three pyran structures 6‐methylamino‐5‐nitro‐2,4‐diphenyl‐4H‐pyran‐3‐carbonitrile, C19H15N3O3, (I), 4‐(3‐fluorophenyl)‐6‐methylamino‐5‐nitro‐2‐phenyl‐4H‐pyran‐3‐carbonitrile, C19H14FN3O3, (II), and 4‐(4‐chlorophenyl)‐6‐methylamino‐5‐nitro‐2‐phenyl‐4H‐pyran‐3‐carbonitrile, C19H14ClN3O3, (III), differ in the nature of the aryl group at the 4‐position. The heterocyclic ring in all three structures adopts a flattened boat conformation. The dihedral angle between the pseudo‐axial phenyl substituent and the flat part of the pyran ring is 89.97 (1)° in (I), 80.11 (1)° in (II) and 87.77 (1)° in (III). In all three crystal structures, a strong intramolecular N—H...O hydrogen bond links the flat conjugated H—N—C=C—N—O fragment into a six‐membered ring. In (II), molecules are linked into dimeric aggregates by N—H... O(nitro) hydrogen bonds, generating an R22(12) graph‐set motif. In (III), intermolecular N—H...N and C—H...N hydrogen bonds link the molecules into a linear chain pattern generating C(8) and C(9) graph‐set motifs, respectively. 相似文献
10.
Zaman Ashraf Daeyoung Kim Sung-Yum Seo Sung Kwon Kang 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(2):94-98
Substituted benzoic acid and cinnamic acid esters are of interest as tyrosinase inhibitors and the development of such inhibitors may help in diminishing many dermatological disorders. The tyrosinase enzyme has also been linked to Parkinson's disease. In view of hydroxylated compounds having ester and amide functionalities to potentially inhibit tyrosinase, we herein report the synthesis and crystal structures of two amide‐based derivatives, namely N‐(4‐acetylphenyl)‐2‐chloroacetamide, C10H10ClNO2, (I), and 2‐(4‐acetylanilino)‐2‐oxoethyl cinnamate, C19H17NO4, (II). In compound (I), the acetylphenyl ring and the N—(C=O)—C unit of the acetamide group are almost coplanar, with a dihedral angle of 7.39 (18)°. Instead of esterification, a cheaper and more efficient synthetic method has been developed for the preparation of compound (II). The molecular geometry of compound (II) is a V‐shape. The acetamide and cinnamate groups are almost planar, with mean deviations of 0.088 and 0.046 Å, respectively; the dihedral angle between these groups is 77.39 (7)°. The carbonyl O atoms are positioned syn and anti to the amide carbonyl O atom. In the crystals of (I) and (II), N—H…O, C—H…O and C—H…π interactions link the molecules into a three‐dimensional network. 相似文献
11.
Deepak Chopra T. P. Mohan B. Vishalakshi T. N. Guru Row 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o704-o710
In the molecular structures of a series of substituted chalcones, namely (2E)‐3‐(2‐fluoro‐4‐phenoxyphenyl)‐1‐phenylprop‐2‐en‐1‐one, C21H15FO2, (I), (2E)‐3‐(2‐fluoro‐4‐phenoxyphenyl)‐1‐(4‐fluorophenyl)prop‐2‐en‐1‐one, C21H14F2O2, (II), (2E)‐1‐(4‐chlorophenyl)‐3‐(2‐fluoro‐4‐phenoxyphenyl)prop‐2‐en‐1‐one, C21H14ClFO2, (III), (2E)‐3‐(2‐fluoro‐4‐phenoxyphenyl)‐1‐(4‐methylphenyl)prop‐2‐en‐1‐one, C22H17FO2, (IV), and (2E)‐3‐(2‐fluoro‐4‐phenoxyphenyl)‐1‐(4‐methoxyphenyl)prop‐2‐en‐1‐one, C22H17FO3, (V), the configuration of the keto group with respect to the olefinic double bond is s‐cis. The molecules pack utilizing weak C—H...O and C—H...π intermolecular contacts. Identical packing motifs involving C—H...O interactions, forming both chains and dimers, along with C—H...π dimers and π–π aromatic interactions are observed in the fluoro, chloro and methyl derivatives. 相似文献
12.
Arzu
zek idem Albayrak Mustafa Odabaolu Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o177-o180
The title compounds, (E)‐2‐[(2‐bromophenyl)iminomethyl]‐4‐methoxyphenol, C14H12BrNO2, (I), (E)‐2‐[(3‐bromophenyl)iminomethyl]‐4‐methoxyphenol, C14H12BrNO2, (II), and (E)‐2‐[(4‐bromophenyl)iminomethyl]‐4‐methoxyphenol, C14H12BrNO2, (III), adopt the phenol–imine tautomeric form. In all three structures, there are strong intramolecular O—H⋯N hydrogen bonds. Compound (I) has strong intermolecular hydrogen bonds, while compound (III) has weak intermolecular hydrogen bonds. In addition to these intermolecular interactions, C—H⋯π interactions in (I) and (III), and π–π interactions in (I), play roles in the crystal packing. The dihedral angles between the aromatic rings are 15.34 (12), 6.1 (3) and 39.2 (14)° for (I), (II) and (III), respectively. 相似文献
13.
Akira Uchida Masatoshi Hasegawa Hiroshi Manami 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o435-o438
cis,cis,cis‐1,2,4,5‐Cyclohexanetetracarboxylic acid, C10H12O8, (I), contains a mirror plane and the cyclohexane ring exhibits a chair conformation. Two crystallographically independent hydrogen bonds form (14), (16) and (16) ring motifs, and propagation of these two hydrogen bonds along the c and b axes generates (16) and (7) chains. cis,cis,cis‐1,2:4,5‐Cyclohexanetetracarboxylic dianhydride, C10H8O6, (II), was prepared by the reaction of (I) with acetic anhydride. The cyclohexane ring of (II) exhibits a boat conformation and the dihedral angle between the two anhydro rings is 117.5 (1)°. 相似文献
14.
Leonard M. Khalilov Ekaterina S. Mescheryakova Kamil Sh. Bikmukhametov Natalia N. Makhmudiyarova Kamil R. Shangaraev Arthur R. Tulyabaev 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(3):276-286
A detailed structural analysis has been performed for N,N′‐bis(4‐chlorophenyl)‐7,8,11,12‐tetraoxaspiro[5.6]dodecane‐9,10‐diamine, C20H22Cl2N2O4, (I), N,N′‐bis(2‐fluorophenyl)‐7,8,11,12‐tetraoxaspiro[5.6]dodecane‐9,10‐diamine, C20H22F2N2O4, (II), and N,N′‐bis(4‐fluorophenyl)‐7,8,11,12‐tetraoxaspiro[5.6]dodecane‐9,10‐diamine, C20H22F2N2O4, (III). The seven‐membered ring with two peroxide groups adopts a twist‐chair conformation in all three compounds. The lengths of the C—N and O—O bonds are slightly shorter than the average statistical values found in the literature for azepanes and 1,2,4,5‐tetraoxepanes. The geometry analysis of compounds (I)–(III), the topological analysis of the electron density at the (3, ?1) bond critical points within Bader's quantum theory of `Atoms in molecules' (QTAIM) and NBO (natural bond orbital) analysis at the B3LYP/6‐31G(d,2p) level of theory showed that there are nO→σ*(C—O), nN→σ*(C—O) and nO→σ*(C—N) stereoelectronic effects. The molecules of compounds (I) and (III) are packed in the crystals as zigzag chains due to strong N—H…O and C—H…O hydrogen‐bond interactions, whereas the molecules of compound (II) form chains in the crystals bound by N—H…O, C—H…π and C—H…O contacts. All these data show that halogen atoms and their positions have a minimal effect on the geometric parameters, stereoelectronic effects and crystal packing of compounds (I)–(III), so that the twist‐chair conformation of the tetraoxepane ring remains unchanged. 相似文献
15.
Andrs Vega Oscar Donoso‐Tauda Andres Ibaez Carlos A. Escobar 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(4):o199-o204
A series of five compounds containing the bicyclo[3.3.0]octa‐2,6‐diene skeleton are described, namely tetramethyl cis,cis‐3,7‐dihydroxybicyclo[3.3.0]octa‐2,6‐diene‐2,4‐exo,6,8‐exo‐tetracarboxylate, C16H18O10, (I), tetramethyl cis,cis‐3,7‐dihydroxy‐1,5‐dimethylbicyclo[3.3.0]octa‐2,6‐diene‐2,4‐exo,6,8‐exo‐tetracarboxylate, C18H22O10, (II), tetramethyl cis,cis‐3,7‐dimethoxybicyclo[3.3.0]octa‐2,6‐diene‐2,4‐exo,6,8‐exo‐tetracarboxylate, C18H22O10, (III), tetramethyl cis,cis‐3,7‐dimethoxy‐1,5‐dimethylbicyclo[3.3.0]octa‐2,6‐diene‐2,4‐exo,6,8‐exo‐tetracarboxylate, C20H26O10, (IV), and tetramethyl cis,cis‐3,7‐diacetoxybicyclo[3.3.0]octa‐2,6‐diene‐2,4‐exo,6,8‐exo‐tetracarboxylate, C20H22O12, (V). The bicyclic core is substituted in all cases at positions 2, 4, 6 and 8 with methoxycarbonyl groups and additionally at positions 3 and 7 with hydroxy [in (I) and (II)], methoxy [in (III) and (IV)] or acetoxy [in (V)] groups. The conformations of the methoxycarbonyl groups at positions 2 and 4 are exo for all five compounds. Each C5 ring of the bicyclic skeleton is almost planar, but the rings are not coplanar, with dihedral angles of 54.93 (7), 69.85 (5), 64.07 (4), 80.74 (5) and 66.91 (7)° for (I)–(V), respectively, and the bicyclooctadiene system adopts a butterfly‐like conformation. Strong intramolecular hydrogen bonds exist between the –OH and C=O groups in (I) and (II), with O...O distances of 2.660 (2) and 2.672 (2) Å in (I), and 2.653 (2) and 2.635 (2) Å in (II). The molecular packing is stabilized by weaker C—H...O(=C) interactions, leading to dimers in (I)–(III) and to a chain structure in (V). The structure series presented in this article shows how the geometry of the cycloocta‐2,6‐diene skeleton changes upon substitution in different positions and, consequently, how the packing is modified, although the intermolecular interactions are basically the same across the series. 相似文献
16.
Sandra L. Gmez Carlos M. Sanabria Alirio Palma Ali Bahsas Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(9):o465-o469
In (2RS,4SR)‐7‐chloro‐2‐exo‐(2‐chloro‐6‐fluorophenyl)‐2,3,4,5‐tetrahydro‐1H‐1,4‐epoxy‐1‐benzazepine, C16H12Cl2FNO, (I), molecules are linked into chains by a single C—H...π(arene) hydrogen bond. (2RS,4SR)‐2‐exo‐(2‐Chloro‐6‐fluorophenyl)‐2,3,4,5‐tetrahydro‐1H‐1,4‐epoxy‐1‐benzazepine, C16H13ClFNO, (II), is isomorphous with compound (I) but not strictly isostructural with it, as the hydrogen‐bonded chains in (II) are linked into sheets by an aromatic π–π stacking interaction. The molecules of (2RS,4SR)‐7‐methyl‐2‐exo‐(4‐methylphenyl)‐2,3,4,5‐tetrahydro‐1H‐1,4‐epoxy‐1‐benzazepine, C18H19NO, (III), are linked into sheets by a combination of C—H...N and C—H...π(arene) hydrogen bonds. (2S,4R)‐2‐exo‐(2‐Chlorophenyl)‐2,3,4,5‐tetrahydro‐1H‐1,4‐epoxy‐1‐benzazepine, C16H14ClNO, (IV), crystallizes as a single enantiomer and the molecules are linked into a three‐dimensional framework structure by a combination of one C—H...O hydrogen bond and three C—H...π(arene) hydrogen bonds. 相似文献
17.
Vladimir N. Nesterov David J. Wiedenfeld Svitlana V. Nesterova Lucas F. Hastings 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):o705-o708
The syntheses, X‐ray structural investigations and calculations of the conformational preferences of the carbonyl substituent with respect to the pyran ring have been carried out for the two title compounds, viz. C15H14N2O2, (II), and C20H16N2O2·C2H3N, (III), respectively. In both molecules, the heterocyclic ring adopts a flattened boat conformation. In (II), the carbonyl group and a double bond of the heterocyclic ring are syn, but in (III) they are anti. The carbonyl group forms a short contact with a methyl group H atom in (II). The dihedral angles between the pseudo‐axial phenyl substituent and the flat part of the pyran ring are 92.7 (1) and 93.2 (1)° in (II) and (III), respectively. In the crystal structure of (II), intermolecular N—H⋯N and N—H⋯O hydrogen bonds link the molecules into a sheet along the (103) plane, while in (III), they link the molecules into ribbons along the a axis. 相似文献
18.
Muharrem Diner Namk
zdemir brahim Ylmaz Alaaddin ukuroval Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o674-o676
In the title compound, C17H20N2O3, the cyclobutane ring is puckered, with a dihedral angle of 19.11 (15)°. The 1‐phenyl and 3‐[1‐hydroxyimino‐2‐(succinimido)ethyl] groups are in cis positions. The molecules are linked by O—H⋯O and C—H⋯π(benzene) interactions, forming a two‐dimensional network. 相似文献
19.
J. Suresh R. Vishnupriya S. Sivakumar R. Ranjith Kumar S. Athimoolam 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(7):o257-o261
In the three spiroacenaphthylene structures 5′′‐[(E)‐2,3‐dichlorobenzylidene]‐7′‐(2,3‐dichlorophenyl)‐1′′‐methyldispiro[acenaphthylene‐1,5′‐pyrrolo[1,2‐c][1,3]thiazole‐6′,3′′‐piperidine]‐2,4′′‐dione, C35H26Cl4N2O2S, (I), 5′′‐[(E)‐4‐fluorobenzylidene]‐7′‐(4‐fluorophenyl)‐1′′‐methyldispiro[acenaphthylene‐1,5′‐pyrrolo[1,2‐c][1,3]thiazole‐6′,3′′‐piperidine]‐2,4′′‐dione, C35H28F2N2O2S, (II), and 5′′‐[(E)‐4‐bromobenzylidene]‐7′‐(4‐bromophenyl)‐1′′‐methyldispiro[acenaphthylene‐1,5′‐pyrrolo[1,2‐c][1,3]thiazole‐6′,3′′‐piperidine]‐2,4′′‐dione, C35H28Br2N2O2S, (III), the substituted aryl groups are 2,3‐dichloro‐, 4‐fluoro‐ and 4‐bromophenyl, respectively. The six‐membered piperidine ring in all three structures adopts a half‐chair conformation, the thiazolidine ring adopts a slightly twisted envelope and the pyrrolidine ring an envelope conformation; in each case, the C atom linking the rings is the flap atom. In all three structures, weak intramolecular C—H...O interactions are present. The crystal packing is stabilized through a number of intermolecular C—H...O and C—H...X interactions, where X = Cl in (I) and F or S in (II), and C—H...O interactions are observed predominantly in (III). In all three structures, molecules are linked through centrosymmetric ring motifs, further tailored through a relay of C—H...X [Cl in (I), Br in (II) and O in (III)] interactions. 相似文献
20.
Three sterically hindered 6‐amino‐5‐cyano‐2‐methyl‐4‐(1‐naphthyl)‐4H‐pyran‐3‐carboxylate derivatives
Vladimir N. Nesterov David J. Wiedenfeld Svitlana V. Nesterova Lucas F. Hastings 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o685-o689
In the title compounds, 2‐methoxyethyl 6‐amino‐5‐cyano‐2‐methyl‐4‐(1‐naphthyl)‐4H‐pyran‐3‐carboxylate, C21H20N2O4, (II), isopropyl 6‐amino‐5‐cyano‐2‐methyl‐4‐(1‐naphthyl)‐4H‐pyran‐3‐carboxylate, C21H20N2O3, (III), and ethyl 6‐amino‐5‐cyano‐2‐methyl‐4‐(1‐naphthyl)‐4H‐pyran‐3‐carboxylate, C20H18N2O3, (IV), the heterocyclic pyran ring adopts a flattened boat conformation. In (II) and (III), the carbonyl group and a double bond of the heterocyclic ring are mutually anti, but in (IV) they are mutually syn. The ester O atoms in (II) and (III) and the carbonyl O atom in (IV) participate in intramolecular C—H...O contacts to form six‐membered rings. The dihedral angles between the naphthalene substituent and the closest four atoms of the heterocyclic ring are 73.3 (1), 71.0 (1) and 74.3 (1)° for (II)–(IV), respectively. In all three structures, only one H atom of the NH2 group takes part in N—H...O [in (II) and (III)] or N—H...N [in (IV)] intermolecular hydrogen bonds, and chains [in (II) and (III)] or dimers [in (IV)] are formed. In (II), weak intermolecular C—H...O and C—H...N hydrogen bonds, and in (III) intermolecular C—H...O hydrogen bonds link the chains into ladders along the a axis. 相似文献