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1.
Willey Gerald R. Lakin Miles T. Alcock Nathaniel W. Samuel Christopher J. 《Journal of inclusion phenomena and macrocyclic chemistry》1993,15(3):293-304
Journal of Inclusion Phenomena and Macrocyclic Chemistry - The X-ray crystal structure of 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane has been determined. The neutral ligand crystallises... 相似文献
2.
The synthesis and X-ray crystal structure of a new molecular clip 2 was reported. It (C24H24N4O2, Mr = 400.47) crystallizes in the space group C2/c with a = 15.587(2), b = 8.5805(12), c = 15.259(2) A, β = 102.448(3)°, V= 1992.9 (5)A63, Z = 4, Dc = 1.335 g/cm63,μ = 0.087 mm^-1 and F(000) = 848. It remains monomeric in the crystal and a tape-like structure is formed in the crystal structure of molecular clip. The most unusual structural feature of 2 is the boat conformation of its cyclohexyl ring imposed by the ring fusion at C(9)-C(9a). 相似文献
3.
1 INTRODUCTION Recently the chemistry of transition metal com- plexes containing macrocyclic ligand has become in- creasingly important[1~12]. However, the structurally characterized transition metal complexes containing macrocyclic ligand teta are stil… 相似文献
4.
C. David Gutsche Alice E. Gutsche Alexander I. Karaulov 《Journal of inclusion phenomena and macrocyclic chemistry》1985,3(4):447-451
Monoclinic prisms were obtained by slow evaporation of a pyridine solution ofp-tert-butylcalix[8]arene: space groupP21/c,a=20.312(3),b=23.020(2),c=20.006(6) ; =113.05(2)0;V=8707.6 Å3;Z=4. Refinement led to anR value of 0.166 for 4231 reflections which, although high, is sufficient to establish the conformation of the molecule as a pleated loop in which the eight hydroxyl groups are arranged in a slightly undulating, almost planar, intramolecularly hydrogen bonded cyclic array. The possible inferences for the conformation ofp-tert-butylcalix[8]arene in solution are discussed.
Supplementary Data relating to this article are deposited with the British Library as Supplementary Publication No. SUP 82019. 相似文献
5.
S. Rantsordas M. Perrin F. Gharnati S. Lecocq W. Vogt T. Fey V. Böhmer 《Journal of inclusion phenomena and macrocyclic chemistry》1990,9(2):145-152
p-(Methyl,tert-butyl, nitro,tert-butyl) calix[4]arene: toluene, C37H41NO6. C7H8,M
r = 687.87, triclinic,
,a = 13.668(2),b = 12.187(2),c = 13.231(1) Å, = 106.78(8), = 77.88(1), = 114.00(1)°,V = 1916.8(8) Å3,Z = 2,D
x = 1.19 g cm–3, (CuK
) = 1.54178 Å, = 5.90 cm–1,F(000) = 736,T = 293 K, finalR = 0.068 for 6309 observed reflections. This macrocycle, having different substituents at the positionspara to the hydroxyl groups, is the first one of its type to be studied. The general conformation of this calix[4]arene is compared to similar symmetrical ones. Thetert-butyl groups are not disordered as is usual and toluene is retained between the macrocycles. Two calixarene molecules are positioned to permit atert-butyl group of one to be inside the cavity of the second to establish CH3- interactions. 相似文献
6.
Synthesis and Crystal Structure of Bis(dicyanamide) (5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane) Nickel(Ⅱ) 总被引:2,自引:2,他引:2
WANG Shou-Wua b ZHU Xiaa LI Bao-Longa② LANG Jian-Pinga XU Zhengc ZHANG Yonga a 《结构化学》2004,23(2):145-148
1 INTRODUCTION Crystal engineering is becoming an increase- ingly interest field by means of coordinated co- valent bonding or supramolecular contacts (such as hydrogen bonds, p-p interaction etc.)[1~7]. The ligand [N(CN)2]- is a remarkably versatile building block for constructing supramolecular architectures since it may act in uni-, biand tridentate manner. Additional ligands, such as coordinating amines (Lewis bases), in combination with dicyan- amide have been shown to produce n… 相似文献
7.
Ibon Alkorta José Elguero Anna Font Judit Galcera Ignasi Mata Elies Molins Albert Virgili 《Tetrahedron》2014
The energies, geometries, and NMR chemical shifts have been calculated at the B3LYP/6-311++G(d,p) level for 17 structures of the anticonvulsant drug Lamotrigine and 29 structures of protonated Lamotrigine, including tautomers and E/Z isomers of the imino groups. The calculations were compared with solid state (X-ray and CPMAS NMR) and solution experimental results both reported in the literature and determined in this work. The conclusion is that Lamotrigine exists as the diamino tautomer and that its protonation takes place on the N2 atom. Using ABTE and/or deuterated ABTE as chiral solvating agent, it has been demonstrated for the first time by NMR in solution that Lamotrigine is a racemate of rapidly interconverting enantiomers. The crystal structure of two new solvated salts of Lamotrigine, both saccharinates, has been determined. Both salts present the same arrangement in chains of Lamotrigine and saccharinate joined by hydrogen bonds and stacking interactions. No isostructurality is present because of the different arrangement of the chains in both crystal structures. 相似文献
8.
D. E. Zacharias J. P. Glusker D. L. Whalen S. Friedman T. M. Pohl 《Structural chemistry》1995,6(2):89-97
The crystal structure of the derivative of tetrahydronaphthalene with substituent epoxy, hydroxyl, and methyl groups in the more saturated ring (r-1-hydroxy-t-2-methyl-t,t-3,4-epoxy-1,2,3,4-tetrahydronaphthalene) has been determined. The hydroxyl and methyl groups are both found to beequatorial. The crystal structure is characterized by chains of molecules linked by O-H O hydrogen bonds involving the hydroxyl groups; these hydrogen bonds lie approximately parallel to theb axis. The conformations of the epoxide-bearing rings in various hydroxy epoxides are compared and shown to be similar. 相似文献
9.
M. Halit D. Oehler M. Perrin A. Thozet R. Perrin J. Vicens M. Bourakhouadar 《Journal of inclusion phenomena and macrocyclic chemistry》1988,6(6):613-623
The isopropyl derivative crystallizes from a mixture of carbon disulfide and benzene in the orthorhombic system: Space groupP21
nb, a=17.420(3),b=17.708(3),c=18.972(3) Å,V=5852(3) Å,Z=4. Thet-butyl derivative crystallizes from benzene, but the crystal is a complex (13), space groupP,a=15,065(5),b=19.103(3),c=13.878(3) Å, =106.95(2), =102.72(2), =80.61(2),V=3703(2) Å3,Z=2. Refinement led toR=0.185 for 1512 reflections for the isopropyl derivative, a sufficiently high number to establish the conformation of the molecule; for thet-butyl complexR=0.12 for 7340 reflections. Intramolecular hydrogen bonds are given as well as comparison of the conformation of both compounds. Thet-butyl groups and the benzene molecules are disordered but the isopropyl groups are not.
Supplementary Data relating to this article are deposited with the British Library as Supplementary Publication No. SUP 82071 (57 pages). 相似文献
10.
M. G. Voronkov É. A. Zelbst A. A. Kashaev Yu. V. Katkevich V. S. Fundamensky Yu. I. Bolgova O. M. Trofimova N. F. Chernov 《Journal of Structural Chemistry》2005,46(6):1114-1117
The crystal and molecular structure of 1-(trimethylsilylmethyl)benzotriazole has been established by X-ray diffraction (XRD) analysis. The coordination polyhedron of the silicon atom in this molecule is a tetrahedron. The bond lengths and angles of the 1-(trimethylsilylmethyl)benzotriazole molecule were compared with those of related crystal structures. 相似文献
11.
Solution-grown, chain-folded lamellar crystals of poly(16-hexadecalactone) (PHDL) were crystallized isothermally from 1-hexanol at 70 degrees C. The morphology of lozenge-shaped crystals was studied by TEM and AFM. The lamellae are ca. 10 nm thick and the chains run orthogonal to the lamellar surface with folding along (110) and (110) planes. The crystal structure of PHDL was determined by XRD and election diffraction of single crystals. The chains are in the 2(1) helix conformation close to all-trans and the structure consists of an orthorhombic unit cell with a P2(1)2(1)2(1) space group with the lattice constants a = 0.746 +/- 0.001 nm, b = 0.504 +/- 0.001 nm, and c (chain axis) = 4.116 +/- 0.003 nm. There are two chains per unit cell, which exist in an antiparallel arrangement. Molecular packing structure has been studied in detail, taking into account both diffraction data and energy calculations. The setting angles, with respect to a axis, were +/-40 degrees for the corner and center chains, respectively. By using the electron and XRD data, the best molecular packing model was refined to R-factors of 0.168 and 0.196, respectively. A brief comparison of chain-packing structure is also made with related polymer structures. 相似文献
12.
M. G. Voronkov É. A. Zelbst V. S. Fundamensky Yu. V. Katkevich Yu. I. Bolgova O. M. Trofimova N. F. Chernov 《Journal of Structural Chemistry》2005,46(6):1122-1125
The crystal and molecular structure of N-(1-silatranylmethyl)benzimidazole was established by X-ray diffraction. The coordination polyhedron of the silicon atom in this molecule is a trigonal bipyramid. The bond lengths and angles of the N-(1-silatranylmethyl)benzimidazole (SMBI) molecule are compared with the corresponding values for other derivatives of this heterocycle. The silatranylmethyl group, having a high electron-donor inductive effect, does not increase the total aromaticity of the SMBI molecule. 相似文献
13.
Lina M. Acosta Quintero Alirio Palma Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(4):346-357
A versatile synthetic method has been developed for the formation of variously substituted polycyclic pyrimidoazepine derivatives, formed by nucleophilic substitution reactions on the corresponding chloro‐substituted compounds; the reactions can be promoted either by conventional heating in basic solutions or by microwave heating in solvent‐free systems. Thus, (6RS)‐6,11‐dimethyl‐3,5,6,11‐tetrahydro‐4H‐benzo[b]pyrimido[5,4‐f]azepin‐4‐one, C14H15N3O, (I), was isolated from a solution containing (6RS)‐4‐chloro‐8‐hydroxy‐6,11‐dimethyl‐6,11‐dihydro‐5H‐benzo[b]pyrimido[5,4‐f]azepine and benzene‐1,2‐diamine; (6RS)‐4‐butoxy‐6,11‐dimethyl‐6,11‐dihydro‐5H‐benzo[b]pyrimido[5,4‐f]azepin‐8‐ol, C18H23N3O2, (II), was formed by reaction of the corresponding 6‐chloro compound with butanol, and (RS)‐4‐dimethylamino‐6,11‐dimethyl‐6,11‐dihydro‐5H‐benzo[b]pyrimido[5,4‐f]azepin‐8‐ol, C16H20N4O, (III), was formed by reaction of the chloro analogue with alkaline dimethylformamide. (6RS)‐N‐Benzyl‐8‐methoxy‐6,11‐dimethyl‐6,11‐dihydro‐5H‐benzo[b]pyrimido[5,4‐f]azepin‐4‐amine, C22H24N4O, (IV), (6RS)‐N‐benzyl‐6‐methyl‐1,2,6,7‐tetrahydropyrimido[5′,4′:6,7]azepino[3,2,1‐hi]indol‐8‐amine, C22H22N4, (V), and (7RS)‐N‐benzyl‐7‐methyl‐2,3,7,8‐tetrahydro‐1H‐pyrimido[5′,4′:6,7]azepino[3,2,1‐ij]quinolin‐9‐amine, C23H24N4, (VI), were all formed by reaction of the corresponding chloro compounds with benzylamine under microwave irradiation. In each of compounds (I)–(IV) and (VI), the azepine ring adopts a conformation close to the boat form, with the C‐methyl group in a quasi‐equatorial site, whereas the corresponding ring in (V) adopts a conformation intermediate between the twist‐boat and twist‐chair forms, with the C‐methyl group in a quasi‐axial site. No two of the structures of (I)–(VI) exhibit the same range of intermolecular hydrogen bonds: different types of sheet are formed in each of (I), (II), (V) and (VI), and different types of chain in each of (III) and (IV). 相似文献
14.
R. U. Amanov M. Yu. Antipin E. I. Matrosov A. A. Khodak Kh. T. Sharipov Yu. T. Struchkov M. I. Kabachnik 《Russian Chemical Bulletin》1992,41(3):495-499
X-ray diffraction analysis has been used to determine the crystal structures of the 1:1-composition products of protonation by perchloric acid of isomeric triphenyl-N-(4-methylpyridyl-2)phosphinimine (1) and triphenyl-N-(3-methylpyridyl-2)phosphinimine (2). The structures were refined toR=0.048 andR=0.052, respectively, using 2274 (1) and 2647 (2) reflections. The protonation centers are located at the sites of N atoms of the pyridine ring (1) and the phosphinimino group (2). The distribution of the bond lengths in the cations suggests that a significant contribution is made by a phosphonic structure with positive charges localized on the P atoms. N-H...O hydrogen bonds, with lengths of 2.890(4) and 3.020(3) Å, connect cations and anions in both structures.A. N. Nesmeyanov Institute of Heteroorganic Compounds, Russian Academy of Sciences, 117813 Moscow. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 3, pp. 629–635, March, 1992. 相似文献
15.
A. D. Vasiliev A. M. Astakhov V. E. Zadov M. S. Molokeev O. V. Bindarovich L. A. Kruglyakova R. S. Stepanov 《Journal of Structural Chemistry》2003,44(5):897-901
This paper reports on an X-ray diffraction study of 5-acetylamino-3-nitro-1,2,4-triazole. Monoclinic crystals, space group P2_1/c; a=8.2079(7), b=13.096(1), c=13.650(1) , =100.64(1)°. Two independent molecules are identical in conformation and both have an N–H···sO intramolecular hydrogen bond; the difference lies in their interactions with neighbors. In molecule A, the acetyl oxygen atom and all nitrogen atoms (except those of the amino group) are involved in the intermolecular hydrogen bonds; in molecule B, these hydrogen bonds are formed by only two NH groups in addition to the above oxygen. The crystal structure of the title compound is compared with that of 5-amino-3-nitro-1,2,4-triazole. 相似文献
16.
17.
A. N. Chekhlov 《Russian Chemical Bulletin》1992,41(3):491-494
Using x-ray diffraction analysis, we have determined the molecular structure of the phosphorus-containing podand bis[2-(o-diphenylphosphorylphenoxy) ethyl] ether in the crystal of its benzene solvate. We have established a considerable difference between the conformations of the free podand and its (previously studied) "guest—host" complex with an organic ammonium cation.Institute of Physiologically Active Substances, Russian Academy of Sciences, 142432 Chernogolovka. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 3, pp. 624–629, March, 1992. 相似文献
18.
The crystal and molecular structure of 1-chloromethyl-1-oxo-1,3-dihydro-2,1-benzoxaphosphole was determined by x-ray diffraction structural analysis. This compound has an almost planar bicyclic unit with extruding phosphorus atoms and atrans Cl-C-P=O fragment.Institute of Physiologically Active Compounds, Russian Academy of Sciences, 142432 Chernogolovka. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 7, pp. 1670–1673, July, 1992. 相似文献
19.
Uffe Anthoni Carsten Christophersen Claus Flensburg Mogens H. Jakobsen Jan Jensen Per H. Nielsen 《Structural chemistry》1996,7(2):103-110
The solid-state structure of Boc-Gly-Trp-Ala-OBut was determined by single-crystal X-ray diffraction analysis. The tripeptide gave crystals belonging to the orthorhombic systemP212121 and at 122.0(5) K:a=11.0663(12),b=14.107(2),c=17.275(2) Å,V=2697.0(5) Å3Z=4,R(F)=0.0259, andR
w(F)=0.0695. The peptide adopts a type-I-turn in the solid state with a single, rather weak, intramolecular hydrogen bond between the Boc-CO and Ala-NH groups (NO 3.082(1) Å, <NHO 167(1)°). The conformation of the Boc-Gly-Trp-Ala-OBut peptide has also been studied by1H NMR spectroscopy. The solvent and temperature dependencies of NH chemical shifts suggests that this hydrogen bond is broken and that all amide protons are solvent exposed in CDCl3 and (CD3)2SO. 相似文献
20.
Steven M. Swick Tim Gebraad Dr. Leighton Jones Dr. Bo Fu Dr. Thomas J. Aldrich Prof. Kevin L. Kohlstedt Prof. George C. Schatz Prof. Antonio Facchetti Prof. Tobin J. Marks 《Chemphyschem》2019,20(20):2608-2626
Accurate single-crystal X-ray diffraction data offer a unique opportunity to compare and contrast the atomistic details of bulk heterojunction photovoltaic small-molecule acceptor structure and packing, as well as provide an essential starting point for computational electronic structure and charge transport analysis. Herein, we report diffraction-derived crystal structures and computational analyses on the n-type semiconductors which enable some of the highest efficiency organic solar cells produced to date, 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene ( ITIC ) and seven derivatives (including three new crystal structures: 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-propylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene ( ITIC-C3 ), 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(3-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene ( m -ITIC-C6 ), and 3,9-bis(2-methylene-((3-(1,1-dicyanomethylene)-6,7-difluoro)-indanone))-5,5,11,11-tetrakis(4-butylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene ( ITIC-C4-4F ). IDTT acceptors typically pack in a face-to-face fashion with π–π distances ranging from 3.28–3.95 Å. Additionally, edge-to-face packing is observed with S⋯π interactions as short as 3.21–3.24 Å. Moreover, ITIC end group identities and side chain substituents influence the nature and strength of noncovalent interactions (e. g. H-bonding, π–π) and thus correlate with the observed packing motif, electronic structure, and charge transport properties of the crystals. Density functional theory (DFT) calculations reveal relatively large nearest-neighbor intermolecular π-π electronic couplings (5.85–56.8 meV) and correlate the nature of the band structure with the dispersion interactions in the single crystals and core–end group polarization effects. Overall, this combined experimental and theoretical work reveals key insights into crystal engineering strategies for indacenodithienothiophene (IDTT) acceptors, as well as general design rules for high-efficiency post-fullerene small molecule acceptors. 相似文献