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1.
Sutapa Ghosh Jason D. Jennissen Yaguo Zheng Fatih M. Uckun 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1254-1257
The title compounds, 1‐cyano‐2‐hydroxy‐N‐[4‐(methylsulfonyl)phenyl]but‐2‐enamide, C12H12N2O4S, PHI492, 1‐cyano‐2‐hydroxy‐N‐[3‐(methylsulfonyl)phenyl]but‐2‐enamide, C12H12N2O4S, PHI493, and N‐[3‐bromo‐4‐(trifluoromethoxy)phenyl]‐1‐cyano‐2‐hydroxybut‐2‐enamide, C12H8BrF3N2O3, PHI495, are potent inhibitors of Bruton's tyrosine kinase (BTK). The molecular structures of these compounds are similar and they display similar hydrogen‐bonding networks and crystal packing. Examination of the crystal‐packing interaction in the three compounds reveals an alternating direction of adjacent molecules in the crystalline lattice due to intermolecular cyano–amide hydrogen bonding. PHI492, a positional isomer of PHI493, does not form intermolecular O—H?O hydrogen bonds between molecules and crystallizes in a space group different from that of PHI493 and PHI495. The aromatic ring and the amide group of each molecule form a conjugated π‐system which ensures planarity, with further stabilization gained from intramolecular O—H?O hydrogen bonds. 相似文献
2.
Vasu K. A. Nirmala Deepak Chopra S. Mohan J. Saravanan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o636-o638
The compounds 2‐{[(E)‐(4‐methoxyphenyl)methylene]amino}‐N‐(3‐methylphenyl)‐4,5,6,7‐tetrahydro‐1‐benzothiophene‐3‐carboxamide, C24H24N2O2S, (I), and N‐(4‐methylphenyl)‐2‐{[(E)‐(4‐methylphenyl)methylene]amino}‐4,5,6,7‐tetrahydro‐1‐benzothiophene‐3‐carboxamide, C24H24N2OS, (II), show antibacterial and antifungal activities. The m‐toluidine ring in (I) and the p‐toluidine ring in (II) are coplanar with their respective thiophene rings. In (I), an intermolecular C—H⋯O hydrogen bond is present, whereas (II) does not exhibit any significant intermolecular interactions. However, in both compounds, an intramolecular N—H⋯N hydrogen bond forms a pseudo‐six‐membered ring, thus locking the molecular conformation and eliminating conformational flexibility. 相似文献
3.
Viktor Kettmann Jan Svtlík 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o419-o421
The reaction between 4‐(4‐methylphenyl)but‐3‐en‐2‐one and aminoguanidine produced an unexpected product of formula C12H15N3O, consisting of a carboxamide moiety joined to a substituted pyrazoline ring at one of the N atoms. The pyrazoline ring adopts a flat‐envelope conformation and the substituted phenyl ring is oriented almost perpendicular to the heterocycle. The carbonyl O atom has partial anionic character as a result of the transfer of π density from the two adjacent sp2 N atoms and is involved in an intermolecular hydrogen bond with the amide group. 相似文献
4.
Jan W. Bats Tanja M. Frost A. Stephen K. Hashmi 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1081-1083
The title compounds, N‐[5‐(4‐chlorophenyl)furan‐2‐ylmethyl]‐4‐methyl‐N‐(prop‐2‐ynyl)benzenesulfonamide, (Ia), and N‐[5‐(2‐chlorophenyl)furan‐2‐ylmethyl]‐4‐methyl‐N‐(prop‐2‐ynyl)benzenesulfonamide, (Ib), both C21H18ClNO3S, have isomorphous crystal structures. The crystal packing is mainly determined by intermolecular C—H?O and C—H?π interactions. These interactions are very similar in (Ia) and (Ib). Additional intermolecular C—H?Cl interactions appear less important and are different in (Ia) and (Ib). The different positions of the Cl atoms result in small variations of the crystal packing of the two compounds. 相似文献
5.
Kamlakar Avasthi Deepa Bhagat Chandralata Bal Ashoke Sharon Umesh Yadav Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o409-o412
The crystal structure of 4,6‐bis(methylsulfanyl)‐1‐phthalimidopropyl‐1H‐pyrazolo[3,4‐d]pyrimidine, C18H17N5O2S2, (VI), reveals an unusual folded conformation due to an apparent intramolecular C—H⃛π interaction between the 6‐methylsulfanyl and phenyl groups. However, the closely related compound 6‐methylsulfanyl‐1‐phthalimidopropyl‐4‐(pyrrolidin‐1‐yl)‐1H‐pyrazolo[3,4‐d]pyrimidine, C21H22N6O2S, (VII), exhibits a fully extended structure, devoid of any intramolecular C—H⃛π or π–π interactions. The crystal packing of both molecules involves intermolecular stacking interactions due to aromatic π–π interactions. In addition, (VI) exhibits intermolecular C—H⃛O hydrogen bonding and (VII) exhibits dimerization of the molecules through intermolecular C—H⃛N hydrogen bonding. 相似文献
6.
Michael J. Goldcamp Jeanette A. Krause Bauer Michael J. Baldwin 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):e602-e603
Tris[2‐(benzoylamino)ethyl]amine [alternatively, N,N′,N′′‐(nitrilotriethyl)tribenzamide], C27H30N4O3, adopts a folded structure, forming a symmetrical cavity with an average depth of 7.3 Å and width ranging from 4.1–4.4 Å. The folded structure is a result of one intramolecular N—H?O hydrogen bond. A linear chain motif along the c axis best describes the extended intermolecular N—H?O hydrogen bonding. 相似文献
7.
Arthur Camerman Andrew Hempel Donald Mastropaolo Norman Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o417-o419
In the crystal structure of 2‐acetamido‐N‐benzyl‐2‐(methoxyamino)acetamide (3L), C12H17N3O3, the 2‐acetylaminoacetamide moiety has a linearly extended conformation, with an interplanar angle between the two amide groups of 157.3 (1)°. In 2‐acetamido‐N‐benzyl‐2‐[methoxy(methyl)amino]acetamide (3N), C13H19N3O3, the planes of the two amide groups intersect at an angle of 126.4 (4)°, resulting in a chain that is slightly more bent. The replacement of the methoxyamino H atom of 3L with a methyl group to form 3N and concomitant loss of hydrogen bonding results in some positional/thermal disorder in the methoxy(methyl)amino group. In both structures, in addition to classical N—H⋯O hydrogen bonds, there are also weak non‐standard C—H⋯O hydrogen bonds. The hydrogen bonds and packing interactions result in planar hydrophilic and hydrophobic areas perpendicular to the c axis in 3L and parallel to the ab plane in the N‐methyl derivative. Stereochemical comparisons with phenytoin have identified two O atoms and a phenyl group as molecular features likely to be responsible for the anticonvulsant activities of these compounds. 相似文献
8.
Lorena A. Filip Mino R. Caira Sorin I. Farca Marius T. Boji?a 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):435-436
In this modification of the title compound, 5‐{4‐[(2‐pyridylamino)sulfonyl]phenyldiazenyl}salicylic acid, C18H14N4O5S, the molecule is present in the amide tautomeric form. Two azo‐bridged phenyl rings render the bulk of the molecule planar, with the carboxylic acid group at one terminal and the pyridylamino residue at the other. The repeating unit in the crystal is a centrosymmetric dimer containing two identical R(8) hydrogen‐bonded ring systems, each involving the carboxylic acid and pyridylamino moieties. Additional stabilization is due to an intramolecular hydrogen bond between the 2‐hydroxyl group and the carbonyl O atom of the carboxylic acid group, as well as intermolecular π–π stacking. 相似文献
9.
Jrg Schrder Herbert Wenzel Hans‐Georg Stammler Anja Stammler Beate Neumann Harald Tschesche 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):593-596
The title compounds, (2S)‐N‐[5‐(4‐chlorophenyl)‐2,3‐dihydro‐6H‐1,3,4‐thiadiazin‐2‐ylidene]‐2‐[(phenylsulfonyl)amino]propanamide, C18H17ClN4O3S2, (I), (2R)‐N‐[5‐(4‐fluorophenyl)‐6H‐1,3,4‐thiadiazin‐2‐yl]‐2‐[(phenylsulfonyl)amino]propanamide, C18H17FN4O3S2, (II), and (2S)‐N‐[5‐(5‐chloro‐2‐thienyl)‐6H‐1,3,4‐thiadiazin‐2‐yl]‐2‐[(phenylsulfonyl)amino]propanamide, C16H15ClN4O3S3, (III), are potent inhibitors of matrix metalloproteinases. In all three compounds, the thiadiazine ring adopts a screw‐boat conformation. The molecules of compound (I) show a short intramolecular NAla—H?Nexo hydrogen bond [N?N 2.661 (3) Å] and are linked into a chain along the c axis by Nendo—H?Sendo and Nendo—H?OAla hydrogen bonds [N?S 3.236 (3) and N?O 3.375 (3) Å] between neighbouring molecules. In compound (II), the molecules are connected antiparallel into a chain along the a axis by Nexo—H?OAla and NAla—H?Nendo hydrogen bonds [N?O 2.907 (6) and N?N 2.911 (6) Å]. The molecules of compound (III) are dimerized antiparallel through Nexo—H?Nendo hydrogen bonds [N?N 2.956 (7) and 2.983 (7) Å]. The different hydrogen‐bonding patterns can be explained by an amido–imino tautomerism (prototropic shift) shown by different bond lengths within the 6H‐1,3,4‐thiadiazine moiety. 相似文献
10.
Russell G. Baughman Kenneth L. Martin Rajendra K. Singh James O. Stoffer 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(2):o103-o106
In 2,4‐dihydroxybenzaldehyde 2,4‐dinitrophenylhydrazone N,N‐dimethylformamide solvate {or 4‐[(2,4‐dinitrophenyl)hydrazonomethyl]benzene‐1,3‐diol N,N‐dimethylformamide solvate}, C13H10N4O6·C3H7NO, (X), 2,4‐dihydroxyacetophenone 2,4‐dinitrophenylhydrazone N,N‐dimethylformamide solvate (or 4‐{1‐[(2,4‐dinitrophenyl)hydrazono]ethyl}benzene‐1,3‐diol N,N‐dimethylformamide solvate), C14H12N4O6·C3H7NO, (XI), and 2,4‐dihydroxybenzophenone 2,4‐dinitrophenylhydrazone N,N‐dimethylacetamide solvate (or 4‐{[(2,4‐dinitrophenyl)hydrazono]phenylmethyl}benzene‐1,3‐diol N,N‐dimethylacetamide solvate), C19H14N4O6·C4H9NO, (XII), the molecules all lack a center of symmetry, crystallize in centrosymmetric space groups and have been observed to exhibit non‐linear optical activity. In each case, the hydrazone skeleton is fairly planar, facilitated by the presence of two intramolecular hydrogen bonds and some partial N—N double‐bond character. Each molecule is hydrogen bonded to one solvent molecule. 相似文献
11.
Vladimir N. Nesterov Volodymyr V. Nesterov 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(11):o781-o785
Two new polymorph forms, (Ia) and (Ib), of the title compound, C14H17N3S, and its solvate with acetonitrile, C14H17N3S·0.25C2H3N, (Ic), have been investigated. Crystals of the two polymorphs were grown from different solvents, viz. ethanol and N,N‐dimethylformamide, respectively. The polymorphs have different orientations of the thioamide group relative to the CN substituent, with s‐cis and s‐trans geometry of the C=C—C=S diene fragment, respectively. Compound (Ic) contains two independent molecules, A and B, with s‐cis geometry, and the solvate molecule lies on a twofold axis. The core of each molecule is slightly non‐planar; the dihedral angles between the conjugated C=C—CN linkage and the phenyl ring, and between this linkage and the thioamide group are 13.4 (2) and 12.0 (2)° in (Ia), 14.0 (2) and 18.2 (2)° in (Ib), 2.3 (3) and 12.7 (4)° in molecule A of (Ic), and 23.2 (3) and 8.1 (4)° in molecule B of (Ic). As a result of strong conjugation between donor and acceptor parts, the substituted phenyl rings have noticeable quinoid character. In (Ib), there exists a very strong intramolecular steric interaction (H⋯H = 1.95 Å) between the bridging and thioamide parts of the molecule, which makes such a form less stable. In the crystal structure of (Ia), intermolecular N—H⋯N and N—H⋯S hydrogen bonds link molecules into infinite tapes along the [10] direction. In (Ib), such intermolecular hydrogen bonds link molecules into infinite (101) planes. In (Ic), intermolecular N—H⋯N hydrogen bonds link molecules A and B into dimers, which are connected via N—H⋯S hydrogen bonds and form infinite chains along the c direction. 相似文献
12.
13.
David C. Billington Philip R. Lowe Daniel L. Rathbone Carl H. Schwalbe 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):e211-e212
Of a series of pyridine‐2‐carboxamidrazone derivatives with activity against mycobacteria, the N1‐[4‐(1,1‐dimethylpropyl)benzylidene] derivative reported here, C18H22N4, is one of the most active. The predicted E isomer about the C11=N12 double bond is confirmed and intramolecular hydrogen bonding involving both amino H atoms helps to keep the molecule flat. The same donor and acceptor atoms also form intermolecular hydrogen bonds. 相似文献
14.
K. SethuSankar S. Saravanan D. Velmurugan Masood Parvez 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o156-o158
The title compound, 4′‐methoxy‐α,2,3′,4‐tetranitrostilbene, C15H10N4O9, crystallizes in the centrosymmetric space group P21/c with one molecule in the asymmetric unit. The phenyl rings are inclined to one another and form a dihedral angle of 57.4 (1)°. The size of this angle is a result of intermolecular C—H⃛O interactions involving the phenyl H atoms. The torsion angle between the phenyl rings, −7.5 (3)°, indicates a cis geometry between them. The methoxy group is almost coplanar with the phenyl ring, and the nitro groups are twisted with respect to the phenyl rings because of the short H⃛O contacts. The crystal packing is stabilized by C—H⃛O hydrogen bonds, and the intermolecular hydrogen bonds form a C(12) graph‐set chain running along the [010] direction. 相似文献
15.
Elbieta Jankowska Mirosaw Gilski Mariusz Jasklski Zbigniew Grzonka Leszek ankiewicz 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o353-o354
The crystal structure of the title compound, alternatively called 3‐[4‐(benzyloxy)phenyl]‐2‐(N‐tert‐butoxycarbonyl‐N‐methylamino)propionic acid, C22H27NO5, has been studied in order to examine the role of N‐methylation as a determinant of peptide conformation. The conformation of the tert‐butoxycarbonyl group is trans–trans. The side chain has a folded conformation and the two phenyl rings are effectively perpendicular to one another. The carboxylate hydroxyl group and the urethane carbonyl group form a strong intermolecular O—H?O hydrogen bond. 相似文献
16.
Peter J. Steel Margaret A. Brimble Brian Hopkins David Rennison 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):o374-o376
The structures of two diastereoisomers of norbormide {systematic name: 5‐[hydroxy(phenyl)(2‐pyridyl)methyl]‐8‐[phenyl(2‐pyridyl)methylene]‐3a,4,7,7a‐tetrahydro‐4,7‐methano‐1H‐isoindole‐1,3(2H)‐dione}, viz. the unsolvated molecule, C33H25N3O3, and the ethyl acetate hemisolvate, C33H25N3O3·0.5C4H8O2, have been determined unambiguously. They differ in the relative stereochemistry about the exocyclic double bond and the relative conformations of the aryl rings. Each compound exhibits both intra‐ and intermolecular hydrogen bonding. 相似文献
17.
Dianne D. Ellis Anthony L. Spek 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):433-434
Analysis of C12H11NO3 revealed a coplanar N‐substituted phenyl group on a pyrrolidine ring with two keto moieties and a hydroxyethylidene functionality. The hydroxy group forms part of a hydrogen‐bonding network characterized by a short intramolecular H?O distance of 1.81 (3) Å, and a longer intermolecular interaction with an H?O distance of 2.38 (3) Å. Both keto groups form additional intra‐ and intermolecular C—H?O contacts with H?O distances ranging from 2.26 to 2.41 Å. 相似文献
18.
Vladimir N. Nesterov Elena A. Viltchinskaia 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):616-618
The structures of the title compounds, C15H13N3O4, (I), and C16H15N3O5 [IUPAC name: ethyl 6‐amino‐5‐cyano‐2‐methyl‐4‐(3‐nitrophenyl)‐4H‐pyrano‐3‐carboxylate], (II), are very similar, with the heterocyclic rings adopting boat conformations. The pseudo‐axial m‐nitrophenyl substituents are rotated by 84.0 (1) and 98.7 (1)° in (I) and (II), respectively, with respect to the four coplanar atoms of the boat. The dihedral angles between the phenyl rings and nitro groups are 12.1 (2) and 8.4 (2)° in (I) and (II), respectively. The two compounds have similar patterns of intermolecular N—H?O and N—H?N hydrogen bonding, which link molecules into infinite tapes along b . 相似文献
19.
Vijay Mahadevan Iyer Helen Stoeckli‐Evans Anthony D'Alo Luisa De Cola Peter Belser 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(4):o259-o261
Structure analyses of 4,4′‐bis(4‐hydroxybutyl)‐2,2′‐bipyridine, C18H24N2O2, (I), and 4,4′‐bis(4‐bromobutyl)‐2,2′‐bipyridine, C18H22Br2N2, (II), reveal intermolecular hydrogen bonding in both compounds. For (I), O—H·N intermolecular hydrogen bonding leads to the formation of an infinite two‐dimensional polymer, and π stacking interactions are also observed. For (II), C—H·N intermolecular hydrogen bonding leads to the formation of a zigzag polymer. The two compounds crystallize in different crystal systems, but both molecules possess Ci symmetry, with one half molecule in the asymmetric unit. 相似文献
20.
Jana Sopkov‐de Oliveira Santos Valrie Collot Isabelle Bureau Sylvain Rault 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1035-1036
The crystal structure of 1‐benzyl‐3‐(5‐hydroxymethyl‐2‐furyl)indazole, C19H16N2O2, showed that the furan O and indazole N atoms lie on the same face of the molecule. The crystal packing consists of intermolecular hydrogen bonding, and indazole–indazole and indazole–phenyl interactions. 相似文献