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1.
Verma Rajnikant Dinesh Dinesh Nusrat Aziz B. D. Gupta 《Journal of chemical crystallography》2009,39(1):24-27
Abstract 4-Androstene-3,17-dione was synthesized for its crystallographic analysis and to investigate the role of intra- and intermolecular
interactions in steroids. It crystallizes in the orthorhombic space group P212121 with unit cell parameters, a = 7.330(2) ?, b = 13.095(11) ?, c = 16.856(17) ?, V = 1,618(5) ?3 and Z = 4. The structure has been solved by direct methods using X-ray diffraction techniques and the refined final reliability
index for the computed structure is 0.033 for 1,655 observed reflections. Two six-membered rings B and C exist in chair conformation while ring A occupies a sofa conformation. The five-membered ring D depicts envelope conformation. The C–H···O intermolecular hydrogen interaction results into a ring like configuration which makes the dimers.
Index Abstract
Androgen is the generic term for any natural or synthetic compound, usually a steroid hormone, that stimulates or controls the development
and maintenance of masculine characteristics in vertebrates by binding to androgen receptors [1]. Androgens have been used
in breast cancer when excision or radiotherapy have failed to control the progress of local recurrent disease. They are also
used in case where the primary tumour is inoperable or is unsuited for, or resistant to, radiotherapy. Androgens are also
believed to be responsible for linear bone growth in both males and females, probably in conjunction with somatotrophin [2].
In continuation to our work on the single crystal growth of X-ray diffraction quality crystals and crystallographic analysis
of steroidal molecules, [3-7] synthesis and crystallographic study 4-androstene-3,17-dione is reported in this paper. 相似文献
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3.
Dhanapal Tamilvendan Ganesan Venkatesa Prabhu Frank R. Fronczek Nagarajan Vembu 《Journal of chemical crystallography》2010,40(11):981-984
Abstract
In the crystal structure of the title compound, C10H11N3O2, the pyrrolidine ring adopts a puckered envelope conformation. The supramolecular architecture is dictated by the cooperative H-bonded network of centrosymmetric dimers of N–H···N and C–H···O interactions. Two edge to face C–H···π interactions involving the centroid of the pyrrolidine ring contribute to the supramolecular aggregation. 相似文献4.
Sanjeev Goswami Vivek K. Gupta D. I. Brahmbhatt U. R. Pandya 《Journal of chemical crystallography》2007,37(3):213-217
3-(2,4-Dimethylphenyloxymethyl)-3,4-dihydroisocoumarin (C18H18O3) was prepared by the alkylation of o-lithio N-methyl benzamide with 2-(2,4-dimethylphenoxy)methyl oxirane, followed by alkaline hydrolysis. The compound crystallizes in the orthorhombic space group Pbca with unit cell parameters : a = 8.239(2) Å, b = 14.918(5) Å, c = 24.831(9) Å, Z = 8. The crystal structure was solved by direct methods and refined to R = 0.0514 for 1564 observed reflections. The heterocyclic ring adopts a distorted half-chair conformation. Molecules are connected by π–π interactions between phenyl rings of the isocoumarin nucleus forming dimers. Dimers are connected via C–H...O hydrogen bonds forming chains. Further intermolecular C–H...π hydrogen bonds link the dimer chains to form supramolecular structure. 相似文献
5.
Abstract
The imidazolyl derived complex N,N′-butylenebis(imidazole):(oxalic acid)0.5 was prepared and structurally characterized by X-ray crystallography. The title compound crystallizes in the triclinic, space group P-1, with a = 4.4373(9) ?, b = 12.882(3) ?, c = 15.319(3) ?, α = 99.91(3)°, β = 94.53(3)°, γ = 98.72(3)°, V = 847.7(3) ?3, Z = 2. Two N,N′-butylenebis(imidazole) and two oxalic acid molecules form an annulus via intermolecular hydrogen bonds, with internal dimensions of about 7.1 × 11.1 ?. Neighboring annuluses were connected by N–H···O and C–H···O interactions to form 1D double chain structure. Adjacent double chains stacked just above each other along the a-axis direction, this arrangement of the double chains leads the extended supramolecular architecture to show a three-dimensional porous network. 相似文献6.
Abstract
Two new complexes [Zn(sal)2(tpt)]·H2O(1), [Cd(sal)2(tpt)(H2O)]·H2O(2), have been obtained through ligands tpt and Hsal, where Hsal is salicylic acid and tpt is 2,4,6-tripyridyl-1,3,5-triazine, reacting with Zn(II) and Cd(II) salts. Their structures are fully characterized by IR spectroscopy, elemental analysis, single crystal X-ray diffraction. In complex 1, Zn(II) is coordinated by three N atoms and two O atom with a distorted square pyramidal coordination geometry. In 2, Each Cd(II) atom is seven-coordinated with a distorted pentagonal bipyramidal coordination geometry. The structural differences between two complexes show the influence of the coordinating orientation of metal ions. These two mononuclear complexes are further extended into three-dimensional structure via π–π, C–H···π and hydrogen bonding interactions. The solid state luminescent properties of complex 1, 2 are also reported. 相似文献7.
Gautam Prasanna Kar Anirban Karmakar Jubaraj B. Baruah 《Journal of chemical crystallography》2010,40(8):702-706
Abstract
Crystal structures of two bis-phenols namely bis-(3,5-dimethyl-2-hydroxyphenyl)(3-amino phenyl)methane 1 and bis-(3,5-dimethyl-4-hydroxyphenyl)(3-aminophenyl) methane 2 are determined. The compound 1 crystallises in monoclinic P21/c with a = 12.2579(16) ?, b = 16.0906(19) ?, c = 10.6664(13) ?, β = 115.417(7)°, V = 1900.2(4) ?3 whereas 2 crystallizes in monoclinic C2/c, a = 9.2538(2) ?, b = 18.6579(4) ?, c = 23.2725(5) ?, β = 98.796(2)°, V = 3970.89(15) ?3. The crystal lattice of both the compounds shows presence of N–H···π interactions but no O–H···π interactions. 相似文献8.
Crystallography Reports - The structure and thermal properties of azobenzene derivatives R1–C6H4–N=N–C6H4–R2, where R1/R2 = CH3COO/C2H5O (I), CH2=C(CH3)COO/C2H5 (II), or... 相似文献
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Abstract The title compound, C33H52O8·CH3OH·H2O, isolated from Solanum torvum, consisted of a solagenin 6-O-(β-d-quinovopyranoside) molecule, a methanol solvate and a hydrate. The six-membered rings A, B, C, F and G have chair conformations.
The five-membered ring D adopts a half-chair conformation and the ring E adopts an envelope conformation. The A/B, B/C and
C/D ring junctions are trans, whereas the D/E junction is cis. The molecular packing appeared to be established by alternation of a hydrophilic region involving methanol molecules, water
molecules and the β-d-quinovopyranoside of the steroid nucleus via the classic O–H···O hydrogen bonds and a hydrophobic region consisted by the
other part of the steroid nucleus via weak C–H···O hydrogen bonds and van der Waals forces.
Graphical Abstract The molecular packing of the title compound appeared to be established by alternation of a hydrophilic region involving methanol
molecules, water molecules and the β-d-quinovopyranoside of the steroid nucleus via the classic O–H···O hydrogen bonds and a hydrophobic region consisted by the
other part of the steroid nucleus via weak C–H···O hydrogen bonds and van der Waals forces.
相似文献
11.
The possibility of formation of molybdenum and tungsten polyoxides in the Mo–W–Al2O3–H2 system at T = 2400 K and P = 1 bar in a controlled Ar + H2 atmosphere has been investigated by the method of thermodynamic analysis. The formation of polyoxides is found to occur both due to the processes involving Al2O3 melt and in the absence of the latter. It is established that metals (Mo and W) and their mono-, di-, and even trioxides (in the latter case, mediated polymerization occurs) can be used as initial components to form polyoxides. It is shown that polyoxides themselves may interact with one of their main sources: Al2O3 melt.
相似文献12.
S. Kumar T. Ramanathan K. Subramanian Thomas Steiner 《Journal of chemical crystallography》1998,28(12):931-933
The X-ray crystal structure of 7-hydroxyflavone monohydrate, C14H10O3 · H2O, is determined. The compound crystallizes in the monoclinic space group, P21/n with a = 3.801(3), b = 19.665(4), c = 16. 039(6), = 93.69(3)°, and = 0.68 mm–1 for Z = 4. The phenyl ring of the flavone moiety is rotated 18.6(1)° out of the penzopyran plane, which is a typical value for flavones. In the crystal lattice, there are wide channels which are lined mainly by C–H groups. The water molecules enclosed in these channels are severely disordered. 相似文献
13.
Wansheng You Zaiming Zhu Enbo Wang Lin Xu Changwen Hu 《Journal of chemical crystallography》2000,30(9):577-581
[(H3O)(C14H20O5)2][Me2NH2]2 [PMo12O40] · 2C14H20O5
1 was synthesized from benzo-15-crown-5 and H3PMo12O40·24H2O in N,N-dimethylformamide for the first time. 1 crystallizes in the monoclinic space group C2/c with a = 18.583(4), b = 25.510(5), c = 19.904(4) Å, = 94.66(3)° D
c = 2.124 mg/m3 for Z = 4. Refinement based on 7358 observed reflections led to a R1(wR2) = 0.0378(0.0761). The complex cation, [(H3O)(C14H20O5)2]+, exhibits a sandwich structure by hydrogen-bonding in the mean distance of 2.955 Å. The anion, PMo12O40
3–, is a -Keggin structure. 相似文献
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15.
Crystallography Reports - The crystal structure of 4,4'-substituted salicylideneaniline C10H21O–C6H3(OH)–CH=N–C6H4–C7H13 has been investigated by X-ray diffraction. A... 相似文献
16.
K. Subramanian S. Lakshmi K. Rajagopalan Thomas Steiner 《Journal of chemical crystallography》1999,29(6):735-737
In the x-ray crystal structure of the alkynol 5-hydroxy-5-ethynyl-10-methyl-1(9)-octalin-2-one [C13H16O2, Pbca, a = 10.244(7), b = 12.734(2), c = 17.125(2) Å, Z = 8], the hydroxyl and ethynyl groups are involved in a hydrogen bond arrangement C—C—H···O···H—O, which is supposed to be anticooperative, i.e., weaker than the sum of two isolated hydrogen bonds. 相似文献
17.
Crystallography Reports - The crystal structure of 4,4'-substituted phenyl benzoate CH2=C(CH3)–COO–C6H4–COO–C6H4–O–С9Н19 has been investigated by... 相似文献
18.
Zdzisław Gałdecki Paweł Grochulski Zdzisław Wawrzak William L. Duax 《Journal of chemical crystallography》1989,19(6):983-991
The crystal structure of progesterone hydroquinone monohydrate was determined by means of X-ray diffraction methods:M
r=442.6, orthorhombic,P212121,a=14.680(2),b=22.725(3),c=7.334(1) Å,V
a=2446.6(6) Å3,Z=4,D
x=1.190 M gm–3, MoK radiation
,(MoK)=0.75 cm–1,F(000)=948. The structure was solved usingMultan;R=0.059,R
w=0.059 for 2736 reflections. This progesterone molecule has the most flattenedA ring, relative to the rest of the skeleton, of all progesterone molecules studied so far. Steroid, hydroquinone, and water molecules form, by means of hydrogen bonds, two parallel chains connected with each other by hydrogen bonds.The authors thank Dr. A. Szyczewski for supplying crystals. This research was supported by the project RP.II.10 from the Polish Ministry of National Education and by PHS Grant No. DK26546. 相似文献
19.
Basem Fares Ali Rawhi Al-Far Salim F. Haddad 《Journal of chemical crystallography》2010,40(8):696-701