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1.
Edwin C. Constable Deborah Gusmeroli Catherine E. Housecroft Markus Neuburger Silvia Schaffner 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o505-o509
We report the single crystal structures of 1,4‐bis(triisopropylsilyl)buta‐1,3‐diyne, C22H42Si2, and 1,4‐bis(biphenyl‐4‐yl)buta‐1,3‐diyne, C28H18, the packing in both of which illustrates the versatility of weak C—H⋯π supramolecular interactions in dictating the overall solid‐state structures. 相似文献
2.
Kamlakar Avasthi Chandralata Bal Ashoke Sharon Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o494-o495
The molecular structure of the title compound, C17H20N4OS2, does not show any intramolecular aromatic π–π interactions, but the crystal packing reveals the presence of intermolecular C—H...O and C—H...π interactions. The C—H...O interactions generate chains of molecules that are linked into sheets by C—H...π interactions about inversion centres. 相似文献
3.
Pascale Lemoine Karima Bendada Bernard Viossat 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):m489-m491
The asymmetric unit of the title compound, [Zn(C7H5O3)2(C10H8N2)], contains one monomeric zinc complex. The Zn atom is coordinated to one 2,2′‐bipyridyl ligand via both N atoms and to two salicylate anions (Hsal−) in a bidentate chelating manner involving carboxylate O‐atom coordination. The complex exhibits a distorted octahedral geometry about the ZnII atom, with the `apical' positions occupied by one of the two N atoms of the bipyridyl ligand and an O atom from one Hsal− ligand; the Zn atom is 0.168 (1) Å out of the `basal' plane. Two intramolecular six‐membered hydrogen‐bonded rings are present, generated from interactions between the carboxyl and hydroxyl groups of the salicylate ligands. The crystal packing is governed by weak C—H⋯O and C—H⋯π interactions. 相似文献
4.
Philip J. Cox 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o533-o536
The crystal structures of the title compounds (both C7H7ClO) are characterized by two independent molecules in each of the asymmetric units and feature O—H...O, C—H...π and π–π interactions. In addition, intermolecular C—H...Cl and intramolecular O—H...Cl interactions are present in 2‐chloro‐5‐methylphenol. For each crystal, the non‐covalent interactions emphasize the different spatial environments for the two independent molecules. 相似文献
5.
Robert T. Stibrany Harvey J. Schugar Joseph A. Potenza 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o354-o357
Two of the title compounds, namely (E)‐1,2‐bis(1‐methylbenzimidazol‐2‐yl)ethene, C18H16N4, (Ib), and (E)‐1,2‐bis(1‐ethylbenzimidazol‐2‐yl)ethene, C20H20N4, (Ic), consist of centrosymmetric trans‐bis(1‐alkylbenzimidazol‐2‐yl)ethene molecules, while 3‐ethyl‐2‐[(E)‐2‐(1‐ethylbenzimidazol‐2‐yl)ethenyl]benzimidazol‐1‐ium perchlorate, C20H21N4+·ClO4−, (II), contains the monoprotonated analogue of compound (Ic). In the three structures, the benzimidazole and benzimidazolium moieties are essentially planar; the geometric parameters for the ethene linkages and their bonds to the aromatic groups are consistent with double and single bonds, respectively, implying little, if any, conjugation of the central C=C bonds with the nitrogen‐containing rings. The C—N bond lengths in the N=C—N part of the benzimidazole groups differ and are consistent with localized imine C=N and amine C—N linkages in (Ib) and (Ic); in contrast, the corresponding distances in the benzimidazolium cation are equal in (II), consistent with electron delocalization resulting from protonation of the amine N atom. Crystals of (Ib) and (Ic) contain columns of parallel molecules, which are linked by edge‐over‐edge C—H⋯π overlap. The columns are linked to one another by C—H⋯π interactions and, in the case of (Ib), C—H⋯N hydrogen bonds. Crystals of (II) contain layers of monocations linked by π–π interactions and separated by both perchlorate anions and the protruding ethyl groups; the cations and anions are linked by N—H⋯O hydrogen bonds. 相似文献
6.
Xiu‐Li You Cheng‐Rong Lu Yong Zhang De‐Chun Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o693-o695
Molecular packing analyses were carried out on 15 crystal data sets of chloro‐substituted Schiff bases, including that of the title compound, C15H15ClN2. C—H⋯π and π–π interactions play a major role in the molecular self‐assembly in the crystal. The former interactions favor molecules assembling into a screw, with a non‐centrosymmetric crystal structure. When the molecular dipole is small, π–π interactions favor a parallel, but not usually antiparallel, mode of packing. Weak C—H⋯X hydrogen bonds (X = Cl or Br) and X⋯X interactions seem to be a secondary driving force in packing. The title molecule takes the trans form and the two benzene rings are twisted around the central linkage in opposite directions. In the crystal structure, molecules interact through C—H⋯π and π–π interactions, forming a `dimer' and further forming double chains along [001]. The double chains are extended along [10] through C—H⋯Cl hydrogen bonds, forming double layers in (010). In the third direction, there are only ordinary, weaker, van der Waals interactions, which explains the crystal habit (i.e. thin plate). 相似文献
7.
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
8.
Clair Bilton Judith A. K. Howard N. N. Laxmi Madhavi Gautam R. Desiraju Frank H. Allen 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1356-1358
The title compounds, C8H10O2, (I), and C12H14O2, (II), occurred as by‐products in the controlled synthesis of a series of bis(gem‐alkynols), prepared as part of an extensive study of synthon formation in simple gem‐alkynol derivatives. The two 4‐(gem‐alkynol)‐1‐ones crystallize in space group P21/c, (I) with Z′ = 1 and (II) with Z′ = 2. Both structures are dominated by O—H?O=C hydrogen bonds, which form simple chains in the cyclohexane derivative, (I), and centrosymmetric dimers, of both symmetry‐independent molecules, in the cyclohexa‐2,5‐diene, (II). These strong synthons are further stabilized by C[triple‐bond]C—H?O=C, Cmethylene—H?O(H) and Cmethyl—H?O(H) interactions. The direct intermolecular interactions between donors and acceptors in the gem‐alkynol group, which characterize the bis(gem‐alkynol) analogues of (I) and (II), are not present in the ketone derivatives studied here. 相似文献
9.
Zheng‐Rong Zhou Wei Xu Yi Xia Quan‐Rui Wang Zong‐Biao Ding Min‐Qin Chen Zhong‐Yi Hua Feng‐Gang Tao 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):471-472
The title compound, 2,2′‐(2,4,8,10‐tetrathiaspiro[5.5]undecane‐3,9‐diylidene)bis(propanedinitrile), C13H8N4S4, has been designed and synthesized for use as a potential new organic molecular electronic material. The spiro‐annulated structure has twofold symmetry and is formed by two equal push–pull ethylene units, with the cycloalkylthio groups as electron donors and the cyano groups as electron acceptors. The intermolecular S?N non‐bonded separation within a layer in the lattice is 3.296 (6) Å, indicating a strong intermolecular interaction between the cyano groups and the S atoms, while the S atoms in two neighbouring molecules have a shortest S?S contact of 3.449 (3) Å. In addition, attractive C—H?N and C—H?S interactions bridge adjacent molecules either within a layer or between layers. In short, these four types of intermolecular interactions combine to form an extended three‐dimensional network in the lattice, resulting in a highly ordered array of molecular packing. 相似文献
10.
Masood Parvez Saqib Ali Sajjad Ahmad Moazzam Hussain Bhatti Muhammad Mazhar 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):m334-m335
The crystal structure of catena‐poly[[tri‐n‐butyltin]‐μ‐3‐(1‐naphthylaminocarbonyl)acrylato‐κ2O1:O3], [Sn(C4H9)3(C14H10NO3)]n, is composed of polymeric chains wherein the metal center exhibits a distorted trigonal‐bipyramidal geometry, with three n‐butyl groups defining the trigonal plane [mean Sn—C 2.133 (7) Å] and the axial positions being occupied by the carboxylate O atoms of two different N‐(1‐naphthyl)maleamate ligands with inequivalent Sn—O distances [2.167 (4) and 2.457 (4) Å]. The N‐(1‐naphthyl)maleamate fragment forms an essentially planar seven‐membered ring involving an intramolecular N—H?O hydrogen bond. 相似文献
11.
Anwar Usman Ibrahim Abdul Razak Hoong‐Kun Fun Suchada Chantrapromma Bao‐Guo Zhao Jian‐Hua Xu 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o24-o25
In the title compound, C20H16N2O5, both of the 1‐acetylisatin (1‐acetyl‐1H‐indole‐2,3‐dione) moieties are planar and form a dihedral angle of 74.1 (1)°. Weak intermolecular hydrogen bonds and C—H?π interactions stabilize the packing in the crystal. 相似文献
12.
Andrew Bond William Jones 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):436-437
The title compound, [Mg(C5H4NOS)2(H2O)2]·C10H8N2O2S2, is a two‐component host–guest material. The 2,2′‐dithiobis(pyridine N‐oxide) molecule has crystallographic twofold symmetry. The metal complex lies on an inversion centre and associates via C—H?S interactions into chains which thread the 2,2′‐dithiobis(pyridine N‐oxide) lattice in perpendicular directions. Hydrogen bonds exist between the water molecules of the diaquamagnesium units and the N—O groups of the host lattice. 相似文献
13.
Maria Annunziata M. Capozzi Giancarlo Terraneo Cosimo Cardellicchio 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(2):189-195
Aminobenzylnaphthols are a class of compounds containing a large aromatic molecular surface which makes them suitable candidates to study the role of C—H…π interactions. We have investigated the effect of methyl or methoxy substituents on the assembling of aromatic units by preparing and determining the crystal structures of (S,S)‐1‐{(4‐methylphenyl)[(1‐phenylethyl)amino]methyl}naphthalen‐2‐ol, C26H25NO, and (S,S)‐1‐{(4‐methoxyphenyl)[(1‐phenylethyl)amino]methyl}naphthalen‐2‐ol, C26H25NO2. The methyl group influenced the overall crystal packing even if the H atoms of the methyl group did not participate directly either in hydrogen bonding or C—H…π interactions. The introduction of the methoxy moiety caused the formation of new hydrogen bonds, in which the O atom of the methoxy group was directly involved. Moreover, the methoxy group promoted the formation of an interesting C—H…π interaction which altered the orientation of an aromatic unit. 相似文献
14.
Urmila H. Patel Chaitanya G. Dave Mukesh M. Jotani Hetal C. Shah 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(1):o30-o32
In the title compound, C23H20N2O2S, the central thienopyridine ring system is essentially planar, the dihedral angle between the planes of the two rings being 0.3 (2)°. The terminal ethyl carboxylate group is twisted by 26.7 (3)° away from the central ring system. A short intramolecular hydrogen bond involving the amino N atom and the carbonyl O atom [N⋯O = 2.806 (4) Å] forms a pseudo‐six‐membered ring. Significant intermolecular C—H⋯N, C—H⋯O and C—H⋯π interactions contribute strongly to the stability of the structure, along with weak π–π‐stacking interactions. 相似文献
15.
Veysel T. Yilmaz Canan Kazak Cumhur Kirilmis Murat Koca Frank W. Heinemann 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o438-o441
The molecules of 2‐benzoyl‐1‐benzofuran, C15H10O2, (I), interact through double C—H⋯O hydrogen bonds, forming dimers that are further linked by C—H⋯O, C—H⋯π and π–π interactions, resulting in a three‐dimensional supramolecular network. The dihedral angle between the benzoyl and benzofuran fragments in (I) is 46.15 (3)°. The molecules of bis(5‐bromo‐1‐benzofuran‐2‐yl) ketone, C17H8Br2O3, (II), exhibit C2 symmetry, with the carbonyl group (C=O) lying along the twofold rotation axis, and are linked by a combination of C—H⋯O and C—H⋯π interactions and Br⋯Br contacts to form sheets. The stability of the molecular packing in 3‐mesityl‐3‐methylcyclobutyl 3‐methylnaphtho[1,2‐b]furan‐2‐yl ketone, C28H28O2, (III), arises from C—H⋯π and π–π stacking interactions. The fused naphthofuran moiety in (III) is essentially planar and makes a dihedral angle of 81.61 (3)° with the mean plane of the trimethylbenzene ring. 相似文献
16.
Yao‐Cheng Shi Bei‐Bei Zhu Xiao‐Bi Jing 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):m559-m562
The molecules of N,N′‐bis(2‐pyridylmethyl)ferrocene‐1,1′‐diyldicarboxamide, [Fe(C12H11N2O)2], contain intramolecular N—H⋯N hydrogen bonds and are linked into sheets by three independent C—H⋯O hydrogen bonds. The molecules of the isomeric compound N,N′‐bis(3‐pyridylmethyl)ferrocene‐1,1′‐diyldicarboxamide lie across inversion centres, and the molecules are linked into sheets by a combination of N—H⋯N hydrogen bonds and π–π stacking interactions between pyridyl groups. 相似文献
17.
Graeme J. Gainsford Cornelis Lensink Joanne B. Hart Andrew Falshaw 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1396-1398
The title compound, 3,4,5,6‐tetramethoxycyclohexane‐1,2‐diyldioxybis(methyldiphenylphosphonium) diiodide, C36H44O6P22+·2I?, was prepared from a New Zealand natural product, d ‐chiro‐inositol, in order to develop new catalytic metal complexes. The inositol ring retains its usual chair conformation with only minor perturbations caused by the bound diphenylmethylphosphines. Crystal‐packing forces are provided by C—H?I cation–anion interactions. 相似文献
18.
Christopher Glidewell John N. Low Janet M. S. Skakle James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o485-o486
The structure of the title compound, C12H8N2O4S2, contains no direction‐specific intermolecular interactions, i.e. no C—H?O hydrogen bonds, no aromatic π–π‐stacking interactions and no C—H?π(arene) interactions. This behaviour is compared with the three known symmetrical isomers of bis(nitrophenyl) disulfide, having the nitro groups on the two 2‐, 3‐ or 4‐positions, all of which exhibit direction‐specific supramolecular aggregation. 相似文献
19.
Huub Kooijman Anthony L. Spek Henk Kleijn Hendrik L. van Maanen Johann T. B. H. Jastrzebski Gerard van Koten 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):481-483
The configuration of the chiral ring atoms of the title compound, C26H26N2O, obtained in an enantioselective synthesis, has been established relative to the known R configuration of the α‐methylbenzyl moieties. The crystal packing involves a two‐dimensional network of C—H?π interactions between the aromatic rings. 相似文献
20.
Fang‐Jun Huo Cai‐Xia Yin Xiang‐Lin Jin Pin Yang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(5):o332-o335
The two title chromene compounds, 3,3a‐dihydrocyclopenta[b]chromen‐1(2H)‐one, C16H12O2, (I), and 2‐(2‐hydroxybenzylidene)‐3,3a‐dihydrocyclopenta[b]chromen‐1(2H)‐one, C19H14O3, (II), have been determined in the monoclinic space group P21/n. Compound (I) is mainly stabilized by C—H⋯π interactions. Compound (II) is linked into infinite one‐dimensional chains with a C(3) motif via intermolecular O—H⋯O hydrogen bonds. The intermolecular C—H⋯π and π–π interactions also play key roles in stabilizing the crystal packing. Two intramolecular C—H⋯O hydrogen bonds with S(5) motifs were detected in (II). 相似文献