共查询到20条相似文献,搜索用时 281 毫秒
1.
Pavel Kurfürst Jaromír Marek Jn Van
o Jozef Csllei 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o494-o495
The title compound, C21H24FN2O2+·Cl−·C3H8O, is a potential drug designed as a hybrid compound with antihypertensive, antioxidant and β‐adrenolytic activity. The cation contains nearly planar benzofuran and fluorophenyl ring systems, as well as a piperazine ring adopting an almost perfect chair conformation. The benzofuran and piperazine moieties are connected by an ethyl chain, the moieties forming a dihedral angle of 163.12 (13)°. In the crystal structure, ions and propanol solvent molecules are linked via N—H⋯Cl and O—H⋯Cl bonds into linear (010) chains. 相似文献
2.
Hernando A. Trujillo Wendy M. Simon Erin T. Pelkey Gordon W. Gribble Jerry P. Jasinski 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):386-388
In the isomeric compounds 2‐benzyl‐3‐methyl‐1‐phenylbenzo[b]furo[2,3‐c]pyrrole and 2‐benzyl‐1‐methyl‐3‐phenylbenzo[b]furo[2,3‐c]pyrrole, both C24H19NO, the pyrrole ring, although presumably somewhat strained, does not differ appreciably from N‐methylpyrrole except for a relatively short C—C single bond in the pyrrole ring. 相似文献
3.
Masood Parvez Shaun T. Mesher Peter D. Clark 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):574-576
The structure of 2,5‐bis(methylthio)‐1,4‐benzoquinone, C8H8O2S2, is composed of an essentially planar centrosymmetric benzoquinone substituted with two methylthio groups. The important bond distances are S—Csp3 1.788 (2) and S—Csp2 1.724 (2) Å, and the two Csp2—Csp2 distances are 1.447 (3) and 1.504 (3) Å, which differ significantly. There are short S?S interactions of 3.430 (1) Å and Csp2—H?O‐type contacts forming a dimeric motif with graph set R22(8). The structure of 2‐methyl‐3‐(methylsulfonyl)benzo[b]thiophene, C10H10O2S2, is composed of an essentially planar benzothiophene moiety substituted with methyl and methylsulfonyl groups. The mean values of the important bond distances are endocyclic S—Csp2 1.734 (3), S=O 1.434 (4) and C—Caromatic 1.389 (10) Å. The exocyclic S—Csp2 and S—Csp3 distances are 1.759 (4) and 1.763 (5) Å, respectively. 相似文献
4.
Andrew Hempel Norman Camerman Zbigniew Dauter Donald Mastropaolo Arthur Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):455-456
The crystal structure of the title compound, C19H26NO+·Cl? (common name: N,N‐diethyl‐2‐[(4‐phenylmethyl)phenoxy]‐ethanamine hydrochloride), contains one molecule in the asymmetric unit. The planes through the two phenyl rings are roughly perpendicular. Protonation occurs at the N atom, to which the Cl? ion is linked via an N—H?Cl hydrogen bond. The molecule adopts an eclipsed rather than extended conformation. 相似文献
5.
Vasu K. A. Nirmala Deepak Chopra S. Mohan J. Saravanan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(11):o786-o788
The title compounds, both C23H21ClN2OS, are isomeric, with (I) and (II) being the N‐3‐methylphenyl and N‐2‐methylphenyl derivatives, respectively. The dihedral angle between the 4‐chlorophenyl group and the thiophene ring in (II) [38.1 (1)°] is larger than that in (I) [7.1 (1)°], indicating steric repulsion between the chlorophenyl and o‐toluidine groups in (II). In both compounds, an intramolecular N—H⋯N hydrogen bond forms a pseudo‐six‐membered ring, thus locking the molecular conformation. In the crystal structures, molecules are connected via N—H⋯O hydrogen bonds, forming chains along the b axis in (I) and along the c axis in (II). Intermolecular C—H⋯O/S and π–π interactions are also observed in (II), but not in (I). 相似文献
6.
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
7.
Ibrahim Abdul Razak Anwar Usman Hoong‐Kun Fun Bohari M. Yamin Noor Azilah M. Kasim 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(4):m225-m227
In the title compound, [Fe(C34H29O2P2)]2[Sb2Cl8], the discrete centrosymmetric [Sb2Cl8]2? anions are formed from two edge‐shared square pyramids of Cl atoms about each Sb atom. Within the cation, the two diphenylphosphinate groups share one H atom and the ferrocene cyclopentadienyl rings are in a staggered conformation, with the average value of the twist angle being 46°. In the crystal, each [Sb2Cl8]2? anion is involved in eight C—H?Cl interactions with four surrounding cations and these interactions interconnect the ions to form molecular columns along the a direction. 相似文献
8.
Canan Kazak Muhittin Aygün Günseli Turgut Mustafa Odabao
lu Süheyla
zbey Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1044-1045
The molecular structure of the title compound, C11H9NOS, has three planar moieties, two of which are rings, namely the hydroxyphenyl and the thiophene, with an angle of 20.76 (10)° between them. The crystal structure is stabilized by an O—H?N hydrogen bond and by C—H?O intermolecular interactions. The C?O intermolecular contact distance is 3.443 (2) Å. 相似文献
9.
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
10.
K. Sethu Sankar S. Kannadasan D. Velmurugan P. C. Srinivasan S. Shanmuga Sundara Raj H.‐K. Fun 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):o277-o279
The title compound, C28H27N3O4S, crystallizes in the centrosymmetric space group P21/n, with one molecule in the asymmetric unit. In the indole ring, the dihedral angle between the fused rings is 3.6 (1)°. The phenyl ring of the sulfonyl substituent makes a dihedral angle of 79.2 (1)° with the best plane of the indole moiety. The phenyl ring of the dimethylaminophenyl group is orthogonal to the phenyl ring of the phenylsulfonyl group. The dihedral angle formed by the weighted least‐squares planes through the pyrrole ring and the phenyl ring of the dimethylaminophenyl group is 7.8 (1)°. The molecular structure is stabilized by C—H?O and C—H?N interactions. 相似文献
11.
Susim Maiti Monika Mukherjee Bidisha Nandi Madeleine Helliwell Nitya G. Kundu 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):992-994
The title compound, C26H21NO2S2, which consists of a benzothiazole skeleton with α‐naphthylvinyl and tosyl groups at positions 2 and 3, respectively, was prepared by palladium–copper‐catalyzed heteroannulation. The E configuration of the molecule about the vinyl C=C bond is established by the benzothiazole–naphthyl C—C—C—C torsion angle of 177.5 (4)°. The five‐membered heterocyclic ring adopts an envelope conformation with the Csp3 atom 0.380 (6) Å from the C2NS plane. The two S—C [1.751 (4) and 1.838 (4) Å] and two N—C [1.426 (5) and 1.482 (5) Å] bond lengths in the thiazole ring differ significantly. 相似文献
12.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o78-o80
(Z)‐3‐(1H‐Indol‐3‐yl)‐2‐(3‐thienyl)acrylonitrile, C15H10N2S, (I), and (Z)‐3‐[1‐(4‐tert‐butylbenzyl)‐1H‐indol‐3‐yl]‐2‐(3‐thienyl)acrylonitrile, C26H24N2S, (II), were prepared by base‐catalyzed reactions of the corresponding indole‐3‐carboxaldehyde with thiophene‐3‐acetonitrile. 1H/13C NMR spectral data and X‐ray crystal structures of compounds (I) and (II) are presented. The olefinic bond connecting the indole and thiophene moieties has Z geometry in both cases, and the molecules crystallize in space groups P21/c and C2/c for (I) and (II), respectively. Slight thienyl ring‐flip disorder (ca 5.6%) was observed and modeled for (I). 相似文献
13.
A. Abdul Ajees S. Parthasarathy S. Manikandan R. Raghunathan 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):473-475
The title compound, C23H15Cl2NO3, crystallizes with two independent molecules in the asymmetric unit. The chromanone moiety consists of a benzene ring fused with a six‐membered heterocyclic ring which adopts a sofa conformation. The five‐membered spiroisoxazoline ring is in an envelope conformation. The p‐chlorophenyl rings bridged by the five‐membered ring are nearly perpendicular to each other. The chromanone moiety of one molecule packs into the cavity formed by the p‐chlorophenyl rings of a second molecule through the formation of C—H?π interactions. The structure is stabilized by weak C—H?O, C—H?Cl and C—H?π interactions. 相似文献
14.
Simon J. Garden Marilza B. Corrêa Angelo C. Pinto James L. Wardell John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o234-o238
In ethyl N‐[2‐(hydroxyacetyl)phenyl]carbamate, C11H13NO4, all of the non‐H atoms lie on a mirror plane in the space group Pnma; the molecules are linked into simple chains by a single C—H⋯O hydrogen bond. The molecules of ethyl N‐[2‐(hydroxyacetyl)‐4‐iodophenyl]carbamate, C11H12INO4, are linked into sheets by a combination of O—H⋯I and C—H⋯O hydrogen bonds and a dipolar I⋯O contact. Ethyl N‐[2‐(hydroxyacetyl)‐4‐methylphenyl]carbamate, C12H15NO4, crystallizes with Z′ = 2 in the space group P; pairs of molecules are weakly linked by an O—H⋯O hydrogen bond and these aggregates are linked into chains by two independent aromatic π–π stacking interactions. 相似文献
15.
Philip J. Cox James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o515-o517
The molecular structure of the title compound, C20H24B2N2O2S, is characterized by a twofold rotation axis passing through the S atom and the midpoint of the C—C single bond in the thiophene ring. A coordinative NB bond is present in the boroxazolidine ring and a single N—H?O hydrogen bond [H?O 1.93 (3) Å, N?O 2.829 (3) Å and N—H?O 172 (2)°] links the molecules into a molecular ladder. 相似文献
16.
Süheyla
zbey Nesrin Gkhan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o737-o739
A new type of benzothiazolinone derivative with potential pharmacological activity, viz. 6‐(3,4‐difluorobenzoyl)‐3‐[2‐(4‐pyridyl)ethyl]‐1,3‐benzothiazol‐2(3H)‐one, C21H14F2N2O2S, has been prepared and studied by NMR, IR and single‐crystal X‐ray diffraction techniques. The molecule is not planar, the pyridine and difluorobenzene moieties being located above and below the benzothiazole ring system. The carbonyl O atoms are involved in an intramolecular hydrogen‐bond‐type interaction. 相似文献
17.
Banglin Chen Frank R. Fronczek Andrew W. Maverick 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(4):m147-m149
The β‐diketone 3‐(4‐cyanophenyl)pentane‐2,4‐dione crystallizes as the enol tautomer 4‐(2‐hydroxy‐4‐oxopent‐2‐en‐3‐yl)benzonitrile, C12H11NO2, (I), with an intramolecular O—H⋯O hydrogen bond [O⋯O = 2.456 (2) Å]. Reaction of (I) with copper acetate monohydrate in the presence of triethylamine leads to the formation of the copper(II) complexbis[3‐(4‐cyanophenyl)pentane‐2,4‐dionato‐κ2O,O]copper(II), [Cu(C12H10NO2)2], (II). In the structure of (II), the Cu atom is coordinated by four β‐diketonate O atoms in a slightly distorted square‐planar geometry, with Cu—O distances in the range 1.8946 (11)–1.9092 (11) Å. The nitrile moieties in (II) make it a candidate for reaction with other metal ions to produce supramolecular structures. 相似文献
18.
Roger D. Willett Salim F. Haddad 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):e438-e438
In the title compound, 4‐(dimethylamino)pyridine is protonated on the pyridine N atom. The N(CH3)2 moiety is twisted 4.4 (2)° from the pyridine‐ring plane. The octahedral [SnCl6]2? anion is hydrogen bonded via trans‐Cl atoms to pyridinium N atoms from two cations forming (C7H11N2)2[SnCl6] structural units. 相似文献
19.
D. N. Adhikesavalu Donald Mastropaolo Arthur Camerman Norman Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):657-659
The title compounds, C28H31N2O3+·Cl?·H2O (common name rhodamine‐6g), (I), and C21H17N2O3+·Cl?·3H2O (common name rhodamine‐123), (II), both have planar xanthene skeletons with a formal +1 charge on the amino N atoms delocalized through the π‐electron system so that the N—Csp2 bond distances indicate significant double‐bond character. The substituted planar phenyl groups make angles of 63.29 (8) and 87.96 (11)° with the xanthene planes in (I) and (II), respectively. In both molecules, the carbonyl bond vectors point toward the xanthene rings. The ethylamine groups in (I) are oriented similarly with their CH2–CH3 bond vectors pointing nearly perpendicular to the xanthene plane. The chloride ions and water molecules are disordered in both structures. In (I), the chloride ion and water molecule are disordered between two sites. One water and chloride alternately occupy the same site with occupancy factors of 0.5. The other 0.5‐chloride and 0.5‐water occupy two distinct positions separated by 0.747 (8) Å. In (II), the chloride ion is disordered between three sites and one of the waters is disordered about two other sites. Both crystal structures are stabilized by hydrogen bonds involving the chloride ions, amino groups and water molecules, as well as by π–π stacking between xanthene planes. 相似文献
20.
Süheyla
zbey F. Betül Kaynak Erdal Ertas Turan Ozturk 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o393-o395
A new type of thiophene derivative having α‐thioketone groups at the 3‐ and 4‐positions, viz. the title compound, C22H20O4S3, has been prepared and studied by NMR spectroscopy and single‐crystal X‐ray diffraction techniques. The molecule is nearly planar, the dihedral angles between the essentially planar thiophene and benzene rings being 9.4 (1) and 10.6 (1)°. One of the thioketone O atoms is involved in an intermolecular C—H⋯O hydrogen‐bonding interaction. 相似文献