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1.
Peter Baran Raphael G. Raptis Abimael D. Rodríguez Ileana I. Rodríguez Yan-Ping Shi 《Journal of chemical crystallography》2003,33(9):711-718
X-ray structures of Elisabatin B (1) and Elisabatin C (2) have been determined. Crystal data for 1: Triclinic, P
(No. 2), a = 7.528(2) Å, b = 9.404(2) Å, c = 11.414(2) Å, = 75.363(3)°, = 86.668(4)°, = 89.683(4)°, and Z = 2. Crystal data for 2: Monoclinic, P21/c (No. 14), a = 8.242(2) Å, b = 14.870(2) Å, c = 13.060(2) Å, = 101.458(3)°, and Z = 4. Both compounds are highly unsaturated leading to extended aromatic conjugation. They show different intermolecular O–HO hydrogen bonds, via which 1 forms dimers, and 2 zig-zag polymeric chains. 相似文献
2.
The crystal structure of the new enediyne 3 was determined by X-ray diffraction. 3 crystallizes in the orthorhombic space group Pbca (No. 61) with a = 12.7148(9) Å, b = 7.4872(8) Å, c = 38.890(4) Å, = = = 90 and Z = 8. The three-dimensional structure is characterized by an 8-membered cyclic array linking four molecules of 3 by hydrogen bonding between phenolic and methoxy groups. Furthermore, stabilization by –-stacking and CH s interactions is present. The important cd distance (between the two terminal acetylene carbons of the enediyne) which is relevant for the Bergman cyclization, was determined to 401 pm, being in good agreement with the high cyclization barrier ( G = 147.9 kJ mol–1 at 220C) that was determined by differential scanning calorimetry (DSC). 相似文献
3.
Zhi Min Jin Ji Zhong Yan Ya Ping LÜ Ling He Nan Sun 《Journal of chemical crystallography》2001,31(6):345-348
A crystalline salt of 4-methylpyridinium 2,4-dinitrophenolate has been prepared and characterized by X-ray crystallography. The salt crystallizes in the monoclinic space group P21/c
with a = 9.105(2), b = 7.617(2), c = 18.424(3) Å, = 90.00, = 101.19(1), = 90.00°, V = 1253.5(5) Å3, and Z = 4. In the title salt, the phenolate and pyridinium ion are held by bifurcated hydrogen bonds of N–H···O, and are arranged in an almost coplanar manner to each other due to two sets of CHO hydrogen bonds. The geometrical arrangement in the title salt is characterized by the formation of herringbone motif of 4-methylpyridinium 2,4-dinitrophenolate. The herringbone motif is stablized by CHO hydrogen bonds. The face-to-face interval between the phenolate and pyridinium ring is 3.3094 Å, in a range governed by – interaction. 相似文献
4.
The crystal structures of 4,7-phenanthrolino-5,6:5,6-pyrazine tetrahydrate (I) and 1,4,5,8,9,12-hexaazatriphenylene dihydrate (II) have been determined from low temperature (173 K) x-ray single crystal diffraction data. I crystallizes in the triclinic system, space group P
with a = 11.2687(6), b = 12.4766(6), c = 12.7068(7) Å, = 113.4740(10), = 91.605(2), = 114.587(2)°, V = 1449.33(13) Å3, and Z = 4. II crystallizes in the orthorhombic system, space group Pca21 with a = 18.187(2), b = 9.2576(11), c = 6.9672(8) Å, V = 1173.0(2) Å3, and Z = 4. In both structures the planar heterocyclic molecules stack with interplanar distances down to 3.3 Å, which is consistent with self--complexation. The crystal water molecules provide links between the columns of stacked molecules through hydrogen bonds. In each compound the N-C bond lengths fall into two distinct groups (mean values 1.330(3) vs 1.361(1) Å in I and 1.320(3) vs 1.357(5) Å in II), as do the C-C bonds of the central phenyl rings (1.411(4) vs 1.467(1) Å in I and 1.405(5) vs 1.458(4) Å in II). 相似文献
5.
Isabella Karle Richard D. Gilardi Ch. Chandrashekhar Rao K.M. Muraleedharan Subramania Ranganathan 《Journal of chemical crystallography》2003,33(10):727-749
Benzenehexacarboxylic acid, mellitic acid (MA), has been used as a core motif to study possible radial self-assembly using complementary aromatic bases. By mixing water solutions of the components, crystals of the salts of MA with 4-aminopyridine (AP), 4-dimethylamino-pyridine (DM), 2,2-bipyridine (DP), o-phenanthroline (PL), and melamine (ML) have been obtained. The MA–n
ions have assembled in either extended sheets for MA–2 or extended ribbons for MA–4 by direct hydrogen bonding between MA and MA and additionally through mediation of hydrogen bonds to water molecules that distribute the negative charges throughout the MA sheet or ribbon. Most of the O atoms in carboxyl groups in the MA ions in the five complexes have been rotated significantly out of the plane of the central benzene ring. There are multiple base molecules, two or four, for each mellitic acid ion in the five complexes. Most of the NH+ moieties in all five bases make direct NH+ O–C hydrogen bonds with MA–n
. The planar base ions are generally arranged in stacks in which the components range from being parallel, with interplanar separations of 3.5 Å, to having a considerable tilt with respect to each other with nearest interplanar separation of atoms greater than 3.9 Å. These geometric characteristics are reflected in the color of the crystals. The three-dimensional networking makes some of the crystals very hard. Cell dimensions: 1, C32H30N8O12 2H2O, C2/c, a =13.764(2) Å, b =18.053(3) Å, c =14.876(4) Å, =105.99(2)° 2, C26H26N4O12 3H2O, P21/n, a =15.891(1) Å, b =10.444(1) Å, c =18.242(1) Å, =97.00(1); 3, C64H44N8O24
7H2O, P21/c, a =23.016(4) Å, b =15.241(2) Å, c =19.124(2) Å, =100.60(1)° 4, C36H22N4O12, P21/n, a =14.581(1) Å, b =10.472(1) Å, c =20.607(2) Å, =106.43(1); 5, C18H18N12O12 2H2O,
, a =8.257(2) Å, b =8.986(2) Å, c =9.383(1) Å, =98.60(1)°, =96.38(2)°, =117.07(1)°. 相似文献
6.
7-Ethoxyl-4-hydroxyisoflavone was prepared and its crystal structure was examined by X-ray diffraction. Crystallization of the title compound occurs in the monoclinic, space group P2(1)/c with a = 11.144(2) Å, b = 10.209(1) Å, c = 13.191(2) Å, = 113.43(1) and Z = 4. The molecular structure of title compound consists of a benzopyranone moiety, a phenyl moiety, a hydroxyl and an ethoxyl group. The benzopyranone ring is not coplanar with the phenyl ring, the dihedral angle being 46.75. The ethoxyl group is nearly coplanar with its corresponding ring with the torsion angle 175.23(2). Three kinds of hydrogen bond and two kinds of aromatic stacking interaction link the title compounds into a three-dimensional networking structure. 相似文献
7.
Randall K. Reigle Dominick J. Casadonte Jr. Simon G. Bott 《Journal of chemical crystallography》1994,24(11):753-758
The synthesis and crystal structure of a bimetallic luminescent Cu(I) complex containing 1,4-bis(diphenylphosphinesulfido)butane and the -diimine 2,9-dimethyl-1,10-phenanthroline (dmp) is described. The coordination geometry about the Cu(I) center is pseudo-tetrahedral. Interplanar interactions between phenyl groups on the phosphine sulfide ligands and the phenanthroline exist which are indicative ofintramolecular -stacking, leading to compressed S–Cu–S bond angles. The complex displays emission from a single metal-centered charge-transfer state at 77 K in a 41 ethanol/methanol (v/v) glass. This is in contrast to the triphenylphosphine complex, which exhibits dual luminescence from a charge-transfer and an intraligand state at 77 K. Crystal data: triclinic,
,a=13.619(4) Å,b=13.673(2) Å,c=15.384(2) Å, =75.08(1)°, =80.35(2)°, =80.67(2)°. 相似文献
8.
Ahmad T. Kabbani Michael J. Zaworotko Heba Abourahma Rosa D. Baily Walsh Hassan H. Hammud 《Journal of chemical crystallography》2004,34(11):749-756
The title compound, [Cu2(II)(4-Cl-3-NO2–C6H3CO2)4(CH3OH)2] or [Cu2(4-chloro-3-nitrobenzoate)4(MeOH)2] has been prepared and its structure determined using X-ray crystallography. The complex crystallizes in the triclinic space group P-1 with a = 9.6887(9)Å, b = 10.6448(9)Å, c = 11.4194(10)Å, = 108.094(2), = 110.682(2), = 105.055(2), V = 952.691(15)Å3, and Z = 1. The structure consists of centrosymmetric dimers in which the Cu(II) atoms display a square pyramidal CuO5 coordination, with four carboxylate O atoms in the basal plane [CuO 1.951(2)–1.968(2)Å] and the methanol O atoms in the apical position [CuO 2.170(2)Å]. The Cu atoms are 2.614(1)Å apart and are bridged by four benzoate groups. The discrete dimers are extended into 1D chains that result from hydrogen bonding between the coordinated methanol on one Cu(II) dimer and the nitro substituent on an adjacent Cu(II) dimer. The chains are interdigited and held by – stacking interactions forming 3D supramolecular array. 相似文献
9.
Nongnuj Jaiboon Narongsak Chaichit Bongkot Pipoosananakaton Thawatchai Tuntulani Mongkol Sukwattanasinitt 《Journal of chemical crystallography》2000,30(11):717-720
Diethoxynitrobenzene-p-tert-butylcalix[4]arene2(CH3)2C=O crystallized in the monoclinic system, space group P21/c, with cell dimensions a = 16.1437(2) Å, b = 21.0292(2) Å, c = 18.9685(3) Å and = 110.308(1)°. The asymmetric unit consists of a diethoxynitrobenzene-p-tert-butylcalix[4]arene molecule and two solvated acetone molecules. Besides the usual CH/ interaction between p-tert-butylcalix[4]arene cavity and a solvated acetone, this structure shows the intra- and intermolecular CH/ interactions among a nitrobenzene ring, ethylene bridge of the ethoxynitrobenzene side chain and a solvated acetone molecule. 相似文献
10.
Xiao-Zeng Li Guang-Ming Yang Dai-Zheng Liao Zong-Hui Jiang Shi-Ping Yan 《Journal of chemical crystallography》2003,33(1):5-9
The crystal and molecular structure of a macrocyclic oxamido Schiff base Ni(II) complex [NiL] has been determined by X-ray crystallography. L is the dianion of diethyl 5,6,7,8,15,16-hexahydro-6,7-dioxodibenzo[1,4,8,11]tetraazacyclotetradecine-13,18-dicarboxylate. Ni(II) is located in the coordination cavity formed by the four nitrogen donors of the deprotonated macrocyclic oxamido ligand with a distorted square-planar geometry. C–H O hydrogen bonds have been observed in the crystal. The macrocyclic complex crystallizes in the triclinic space group P – 1, with lattice parameters a = 7.977(3) Å, b = 12.581(4) Å, c = 12.679(4) Å, = 112.669(6)°, = 96.849(7)°, = 106.204(7)°, V = 1089.9(6) Å3, Z = 2. 相似文献
11.
A three-dimensional (3D) network complex [Cd(L)2(NCS)2(H2O)2], L being 2,5-bis(4-pyridyl)-1,3,4-oxadiazole, has been synthesized and structurally determined by X-ray diffraction analysis: triclinic, space group P-1 with a = 7.8863(9) Å, b = 8.6287(10) Å, c = 11.4696(12) Å, = 94.346(2)°, = 109.331(2)°, = 94.354(2)°, Mr = 713.04, V = 730.13(14) Å3, Z = 1. The crystal structure of the title complex reveals that it is a neutral molecule and the Cd(II) ion is at the center of symmetry. Each Cd(II) is six-coordinated and the CdN4O2 coordination sphere can be considered as an octahedron. The most striking feature of this complex resides in the formation of a 3D network through hydrogen bonds and - stacking interactions. 相似文献
12.
He Liu Bo-Hua Zhong Li-Ping Liu Shi-Tian Han 《Journal of chemical crystallography》2004,34(4):259-263
A one-dimensional complex [CuL
0.5(Ac)2]
n
0.5nCHCl3 (L being 2,5-bis(4-pyridyl)- 1,3,4-oxadiazole) has been synthesized and structurally characterized by X-ray diffraction: Monoclinic, space group C2/c with a = 27.217(3) Å, b = 13.0383(11) Å, c = 8.5671(9) Å, = 103.215(3)°, V = 2959.6(5) Å3, Z = 8. The crystal structure of the complex reveals that the familiar lantern-type structure that is characteristic of dimetal tetracarboxylates of CuII ions, and the binuclear units were bridged by the angular ligands to form a one-dimensional zigzag chain coordination polymer. Every metal center is present in a distorted square-pyramidal coordination environment, consisting of coordination with one N atom of the ligand in the axial position and four O atoms of CH3COO– anions in equatorial positions. The CuIICuII distance is 2.6060(9) Å. The title complex resides in the formation of a 3D network through – stacking interactions. 相似文献
13.
Chemical preparation, X-ray single crystal, and calorimetric studies of C14H18N6O·H2O are described. The compound crystallizes in the triclinic space group, P
with unit cell dimensions: a = 6.2640(3), b = 10.9840(4), c = 12.2220(3) Å, = 105.03(2), = 96.96(2), = 101.6(2)°, V = 712.10(5) Å3, and Z = 2. The 6-butoxy-2,6-diamino-3,3-azo-dipyridine monohydrate structure is built up from organic layers parallel to the (120) plane linked via O—H···N bond. 相似文献
14.
Yue-Qing Zheng Jian-Li Lin Zu-Ping Kong Bao-Ya Chen 《Journal of chemical crystallography》2002,32(10):399-408
The complex [Ni(H2O)3(phen)(C4H2O4)] H2O (1), which was obtained by reaction of phenanthroline, Ni(NO3)2 6H2O, and maleic acid in CH3OH/H2O at pH = 7.05, crystallized in the monoclinic space group P21 (no. 4) with cell dimensions: a = 9.350(1) Å, b = 7.631(1) Å, c = 12.821(1) Å, = 106.25(1), and D
calc = 1.607 g/cm3 for Z = 2. The Ni atoms are each octahe drally coordinated by one chelating phen ligand, three H2O molecules and one monodentate maleato ligand to form [Ni(H2O)3(phen)(C4H2O4)] complex molecules with d(Ni–O) = 2.038–2.090 Å, d(Ni–N) = 2.066, 2.089 Å. The formed complex molecules are, via the intermolecular hydrogen bonds, assembled into columnar 1D chains. Interdigitation of the chelating phen ligands of the neighboring chains leads to 2D layers and the crystal H2O molecules are hydrogen bonded to the oxygen atoms of the maleate not coordinated to the Ni atom. However, reaction of NiCO3, phen, and maleic acid in CH3OH/H2O at pH = 6.33 afforded [Ni(H2O)2(phen)(C4H2O4)] 2H2O (2), which crystallized in the triclinic space group
(no. 2) with cell dimensions: a = 7.971(1) Å, b = 8.237(1) Å, c = 13.304(1) Å, = 81.005(6)°, = 87.877(8)°, = 78.322(8)°, and D
calc = 1.671 g/cm3 for Z = 2. The Ni atoms are each octahedrally coordinated by two N atoms of one phen ligand and four O atoms of two H2O molecules and two bis–monodentate maleato ligands with d(Ni–O) = 2.041–2.120 Å and d(Ni–N) = 2.095 Å. The Ni atoms are bridged by the maleato ligands to generate 1D
1
[Ni(H2O)2(phen)(C4H2O4)2/2] chains along [100]. The supramolecular assemblies of the 1D chains via – stacking inter- actions result in thick 2D layers parallel to (001), between which the noncoordinating H2O molecules are sandwiched. The paramagnetic [Ni(H2O)2(phen)(C4H2O4)2/2] 2H2O (2) obeys the Curie–Weiss law m(T-) = 1.139cm3 mol–1 K with the Weiss constant = –0.95 K. 相似文献
15.
[Mn(H2O)3(phen)(C4H4O4)]·2H2O was obtained by reaction of freshly prepared MnCO3, phen and succinic acid in CH3OH/H2O (1:1 v/v), and its crystal structure has been determined by single crystal X-ray diffraction methods. The title mixed ligand complex crystallizes in the triclinic space group
with cell dimensions a = 7.590(1) Å, b = 9.324(1) Å, c = 13.917(1) Å, = 85.64(1)°, = 74.56(1)°, = 77.10(1)°, and D
calc = 1.584 g/cm3 for Z = 2. The crystal structure consists of the [Mn(H2O)3(phen)(C4H4O4)] complex molecules and lattice H2O molecules. The Mn atoms are each octahedrally coordinated by two N atoms of one phen ligand and four O atoms of three H2O molecules and one succinato ligand with d(Mn—N) = 2.271 and 2.299 Å, and d(Mn—O) = 2.133–2.239 Å. Through intermolecular hydrogen bondings, the complex molecules are interlinked to form 2D layers, which are assembled by – stacking interactions into 3D framework with tunnels occupied by the lattice H2O molecules. Thermal analyses showed that the title compound decomposes in two steps over the range 25–600°C upon heating in flowing Ar. 相似文献
16.
Paul K. Baker Michael G.B. Drew Archie W. Johans Margaret M. Meehan 《Journal of chemical crystallography》1998,28(11):839-841
The title compound crystallizes in the monoclinic spacegroup P21/m with a = 6.796(9), b = 12.145(14), c = 7.749(8)Å, = 101.86(1)°, and Z = 2. The crystal structure consists of molecules of [MoCl(CO)2(NCMe)2(3-C3H4Me-2)] with crystallographically imposed Cs symmetry and has a pseudo-octahedral geometry, with the -allyl group trans- to the chloro group and the two cis-carbonyl and acetonitrile groups occupying the equatorial plane. 相似文献
17.
Subrato Bhattacharya Sudha Singh Vishnu D. Gupta 《Journal of chemical crystallography》2002,32(9):299-305
In an attempt to prepare pentacoordinate chlorobis(-diketonato) gallium(III) and indium(III) complexes only the corresponding tris-products, Ga(PhCOCHCOPh)3 (1), Ga(tBuCOCHCOtBu)3 (1a), and In(PhCOCHCOPh)3 (2), could be isolated. The crystal and molecular structures of 1 and 2 were determined. Both the complexes were found to have triclinc crystal system, with P1 space group. Cell parameters: 1 – a = 9.913(3) Å, b = 10.534(6) Å, c = 18.05(2) Å, = 93.86(5)°, = 94.40(4)°, = 106.58(4)°, V = 1805(2) Å3, z = 2; 2 – a = 10.507(3) Å, b = 11.448(3) Å, c = 16.322(4) Å, = 107.38(2)°, = 97.38(2)°, = 102.23(2)°, V = 1792(1) Å3, z = 2. 相似文献
18.
The title compound, 8-bromo-7-isopropoxyisoflavone (bromoipriflavone), C18H15O3Br, crystallizes in tetragonal crystal system, space group I41/a with cell constants a = 21.396(2) Å, c = 13.588(2) Å, V = 6220.2(14) Å3 and Z = 16. Bromoipriflavone is composed of a benzopyranone moiety, a phenyl moiety, an isopropoxy group and a bromine atom. The benzopyranone ring is not coplanar with the phenyl ring with a dihedral angle of 55.1. The molecules are stacked into a C(4) helices down [001] via – stacking and hydrogen bonds, the C(4) helices are assembled into three-dimensional network via strong BrsBr interactions and synthons R42(10) formed by two tri-centered C–HsO hydrogen bonds, resulting in a distinctive high-symmetry supramolecule. The title compound was also characterized by IR and 1H NMR. 相似文献
19.
Volodymyr Olijnyk Tadeusz Głowiak Marian Mys'kiv 《Journal of chemical crystallography》1995,25(10):621-624
By means of alternating current electrochemical synthesis, triclinic crystals of [(C3H5)2NH2][Cu(NO3)2] -complex were obtained: space group
,a=7.218(2),b=7.536(2),c=10.231 (3) Å, =74.75(3), =82.47(3), .=77.22(3)°, andD
meas=1.80(1)g cm–3 forZ=2. The structure consists of diallylammonium cations which form two -coordinate bonds to the same copper atom. Oxygen atoms from NO3-anions complete the trigonal pyramidal metal environment. The coordinated C=C bonds are lengthened to 1.349(5) and 1.369(5) Å. 相似文献
20.
Two novel six-coordinated zinc complexes, tetra-aqua(1,10-phenanthroline)zinc dinitrate monohydrate, [Zn(H2O)4(phen)](NO3)2·H2O (1) and aqua(2,2-bipyridine)(imidazole)-nitratozinc nitrate, [ZnNO3(H2O)(bipy)(Him)]NO3 (2) were prepared. Compound 1 crystallizes in the monoclinic space group P21/c with a = 8.780(4), b = 13.609(4), c = 15.368(5) Å, = 93.86(2)°C, V = 1832.1(12) Å3. In 1, a phenanthroline molecule chelates the zinc atom and four water molecules complete the octahedral geometry around the metal. Compound 2 crystallizes in the monoclinic space group P21/n with a = 7.250(1), b = 24.554(4), c = 10.258(2) Å, = 107.880(10)°, V = 1737.9(5) Å3. In 2, a bipyridine molecule and a nitrate anion chelate the zinc atom. An imidazole molecule and a water molecule then complete the six-coordinated geometry around zinc. The intermolecular packing is controlled by hydrogen bonding, especially in 1 and by stacking. The thermal stability of the compounds and the loss of water molecules and ligands was monitored by a thermogravimetric study. 相似文献