(E)-1-(9-Anthryl)-2-(10-methyl-9-anthryl)ethene: Molecular Structure and Spectroscopic Properties

1985 ◽  
Vol 38 (5) ◽  
pp. 809 ◽  
Author(s):  
H Becker ◽  
L Hansen ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal Lattice ◽  
Molecular Geometry ◽  
Spectroscopic Properties ◽  
Interplanar Distance ◽  
X Ray Diffraction ◽  
X Ray ◽  
Triphenylphosphonium Bromide

(E)-1-(9-Anthryl)-2-(10-methyl-9-anthryl) ethelle has been synthesized from 10-methyl-9-anthraldehyde and (9-anthrylmethyl) triphenylphosphonium bromide, and its crystal structure has been determined by X-ray diffraction. Its molecular geometry was found to be such as to have the planes of the two anthracene moieties form an angle of 70.8°, the plane of the ethene bond bring twisted out of the planes of the anthracenes by an angle of about 55°. The intermolecular arrangement of parallel adjacent molecules in the crystal lattice is characterized by shifts about the short and long axes of the anthracenes. The excimer-like crystal fluorescence is attributed to the interplanar distance of 3.5 Ǻ between anthracene π- systems in parallel adjacent molecules. Crystals are triclinic, Pī , a 12.95(1), b 9.316(6), c 9.098(9) Ǻ, α 86.17(7), β 72.26(7), γ 74.61(6)°,Z 2; R was 0.054 for 1059 independent 'observed' reflections.

scholarly journals Synthesis, Crystal Structure and DFT Studies of 4-(2-(4,5-Dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)ethyl)morpholine

2021 ◽  
Vol 33 (3) ◽  
pp. 611-616
Author(s):  
A. Prabhakaran ◽  
M. Arockia Doss ◽  
E. Dhineshkumar ◽  
R. Rajkumar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Ground State ◽  
Molecular Electrostatic Potential ◽  
Molecular Geometry ◽  
Dft Studies ◽  
X Ray Diffraction ◽  
Frontier Orbitals ◽  
One Pot ◽  
X Ray

The title compound 4-(2-(4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)morpholine (DMTPM) was synthesized using a one-pot multicomponent approach. The molecular structure of the compound was charcterized with 1H & 13C NMR, HR-MS and single-crystal X-ray diffraction. In the ground-state, DMTPM molecular geometry was determined using the DFT based on B3LYP/6-31G(d,p) and compared to the experimental results. In addition, molecular electrostatic potential (MEP) map and molecular frontier orbitals (MFO) were performed and the results obtained were compatible with the electronic properties.

Molecular geometry and crystal structure of 9-acetylanthracene

1984 ◽  
Vol 37 (6) ◽  
pp. 1337 ◽  
Author(s):  
K Anderson ◽  
H Becker ◽  
LM Engelhardt ◽  
L Hansen ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Diffraction Analysis ◽  
Molecular Geometry ◽  
Interplanar Distance ◽  
Short Axis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Acetyl Group

The molecular geometry of 9-acetylanthracene has been established by X-ray diffraction analysis. The acetyl group is twisted out of the plane of the aromatic π-system by 88�. The intermolecular geometry in crystalline 9-acetylanthracene is characterized by head-to-tail pairs with an interplanar distance of 3.42 � between parallel aligned anthracene moieties. Parallel adjacent molecules of 9-acetylanthracene deviate from perfect overlap by a long-axis shift of 1.35 �, and a short-axis shift of 0.88 �.

Crystal and Molecular Structure of Lithium Benzohydroxamate-Benzohydroxamic Acid (1 : 1) Adduct

1996 ◽  
Vol 61 (1) ◽  
pp. 139-146 ◽  
Author(s):  
Roman Řeřicha ◽  
Ivana Císařová ◽  
Jaroslav Podlaha
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal And Molecular Structure ◽  
Molecular Geometry ◽  
Molar Ratio ◽  
X Ray Diffraction ◽  
X Ray ◽  
Benzohydroxamic Acid ◽  
Short Hydrogen Bond

The crystal structure of the title compound was determined by single crystal X-ray diffraction. It consists of molecules of benzohydroxamic acid, its O-deprotonated anions and lithium cations in the 1 : 1 : 1 molar ratio. Although the molecular geometry of the anion is very similar to that of the acid, these units can be unambiguously distinguished since the short hydrogen bond between the OH group of the acid and the N-bonded oxygen atom of the anion is remarkably asymmetric. This bond, together with the lithium cations (being surrounded by five oxygens), links the units into chains running in the crystallographic ab plane. The coordination polyhedron around Li represents a rare example of an almost undistorted LiO5 square pyramidal arrangement.

The crystal and molecular structure of syn-[4.4.3]propella-2,4,12-trien-11-ol 3,5-dinitrobenzoate

1985 ◽  
Vol 63 (4) ◽  
pp. 862-865 ◽  
Author(s):  
Judith C. Gallucci ◽  
Katsuo Ohkata ◽  
Leo A. Paquette
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Molecular Geometry ◽  
Chair Conformation ◽  
Membered Ring ◽  
Aqueous Acetone ◽  
X Ray Diffraction ◽  
X Ray ◽  
R Value

The crystal structure of syn-[4.4.3]propella-2,4,12-trien-11-ol 3,5-dinitrobenzoate, 2, has been determined by single crystal X-ray diffraction and refined to an R value of 0.051. The crystal structure is triclinic with a = 10.208(2), b = 13.355(2), c = 7.068(1) Å, α = 99.35(1)°, β = 100.63(1)°, γ = 100.79(1)°, and the space group is [Formula: see text] with two molecules per cell, D(calcd) = 1.39 g cm−3. The unsaturated five-membered ring resides in an envelope conformation with C6—C11—C12—C13 lying essentially in a plane. The fifth atom, C1, is positioned 0.47 Å out of this plane on the side opposite O1. The latter is situated 1.38 Å away and projects the 3,5-dinitrobenzoate group above the central portion of the cyclohexadiene unit. Four contiguous carbon atoms in the latter ring are mutually coplanar and the fused cyclohexane ring adopts a chair conformation. The overall molecular geometry is reconcilable with its solvolytic behavior in aqueous acetone.

scholarly journals X-Ray Single Crystal Structural Analysis of Magnetically Oriented Microcrystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C1138-C1138
Author(s):  
Chiaki Tsuboi ◽  
Kazuki Aburaya ◽  
Shingo Higuchi ◽  
Fumiko Kimura ◽  
Masataka Maeyama ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Three Dimensional ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Data Set ◽  
Uv Curable ◽  
X Ray

We have developed magnetically oriented microcrystal array (MOMA) technique that enables single crystal X-ray diffraction analyses from microcrystalline powder. In this method, microcrystals suspended in a UV-curable monomer matrix are there-dimensionally aligned by special rotating magnetic field, followed by consolidation of the matrix by photopolymerization. From thus achieved MOMAs, we have been succeeded in crystal structure analysis for some substances [1, 2]. Though MOMA method is an effective technique, it has some problems as follows: in a MOMA, the alignment is deteriorated during the consolidation process. In addition, the sample microcrystals cannot be recovered from a MOMA. To overcome these problems, we performed an in-situ X-ray diffraction measurement using a three-dimensional magnetically oriented microcrystal suspension (3D MOMS) of L-alanine. An experimental setting of the in-situ X-ray measurement of MOMS is schematically shown in the figure. L-alanine microcrystal suspension was poured into a glass capillary and placed on the rotating unit equipped with a pair of neodymium magnets. Rotating X-ray chopper with 10°-slits was placed between the collimator and the suspension. By using this chopper, it was possible to expose the X-ray only when the rotating MOMS makes a specific direction with respect to the impinging X-ray. This has the same effect as the omega oscillation in conventional single crystal measurement. A total of 22 XRD images of 10° increments from 0° to 220° were obtained. The data set was processed by using conventional software to obtain three-dimensional molecular structure of L-alanine. The structure is in good agreement with that reported for the single crystal. R1 and wR2 were 6.53 and 17.4 %, respectively. RMSD value between the determined molecular structure and the reported one was 0.0045 Å. From this result, we conclude that this method can be effective and practical to be used widely for crystal structure analyses.

scholarly journals Magnetically Oriented Powder Crystal to Indexing and Structure Determination

2014 ◽  
Vol 70 (a1) ◽  
pp. C1560-C1560
Author(s):  
Fumiko Kimura ◽  
Wataru Oshima ◽  
Hiroko Matsumoto ◽  
Hidehiro Uekusa ◽  
Kazuaki Aburaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Powder Diffraction ◽  
Diffraction Method ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Lattice Parameters

In pharmaceutical sciences, the crystal structure is of primary importance because it influences drug efficacy. Due to difficulties of growing a large single crystal suitable for the single crystal X-ray diffraction analysis, powder diffraction method is widely used. In powder method, two-dimensional diffraction information is projected onto one dimension, which impairs the accuracy of the resulting crystal structure. To overcome this problem, we recently proposed a novel method of fabricating a magnetically oriented microcrystal array (MOMA), a composite in which microcrystals are aligned three-dimensionally in a polymer matrix. The X-ray diffraction of the MOMA is equivalent to that of the corresponding large single crystal, enabling the determination of the crystal lattice parameters and crystal structure of the embedded microcrytals.[1-3] Because we make use of the diamagnetic anisotropy of crystal, those crystals that exhibit small magnetic anisotropy do not take sufficient three-dimensional alignment. However, even for these crystals that only align uniaxially, the determination of the crystal lattice parameters can be easily made compared with the determination by powder diffraction pattern. Once these parameters are determined, crystal structure can be determined by X-ray powder diffraction method. In this paper, we demonstrate possibility of the MOMA method to assist the structure analysis through X-ray powder and single crystal diffraction methods. We applied the MOMA method to various microcrystalline powders including L-alanine, 1,3,5-triphenyl benzene, and cellobiose. The obtained MOMAs exhibited well-resolved diffraction spots, and we succeeded in determination of the crystal lattice parameters and crystal structure analysis.

Synthese und Eigenschaften einiger Silylethinylsilane; Molekülstruktur von Tetrakis(trimethylsilylethinyl)silan / Synthesis and Properties of Some Silylethynylsilane; Molecular Structure of Tetrakis(trimethylsilylethynyl)silane

1988 ◽  
Vol 43 (1) ◽  
pp. 49-52 ◽  
Author(s):  
Hubert Schmidbaur ◽  
Jan Ebenhöch
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Silicon Atom ◽  
Grignard Reagent ◽  
X Ray Diffraction ◽  
Tetrahedral Geometry ◽  
X Ray ◽  
Nmr Data

Abstract Trimethylsilylethine (1) has been prepared from C2H2, sodium and Me3SiCl in anisole. The product can be converted into a Grignard reagent Me3SiC≡CMgCl using iPrMgCl. This reagent yields the compounds Me3SiC≡CSiH3, (Me3SiC≡C)2SiH2, (Me3SiC≡C)3SiH, and (Me3SiC≡C)4Si (2-5) when treated with equivalent amounts of H3SiBr, H2SiBr2, HSiCl3, or SiCl4. respectively. The new silanes have been characterized by NMR data. The crystal structure of (Me3SiC≡C)4Si has been determined by single crystal X-ray diffraction. It shows the expected tetrahedral geometry at he central silicon atom with four linear SiC≡CSi linkages.

The crystal structure of dibutyl-bis(pentamethylenedithiocarbamato)tin(IV)

1986 ◽  
Vol 51 (11) ◽  
pp. 2521-2527 ◽  
Author(s):  
Jan Lokaj ◽  
Eleonóra Kellö ◽  
Viktor Kettmann ◽  
Viktor Vrábel ◽  
Vladimír Rattay
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Coordination Polyhedron ◽  
Crystal And Molecular Structure ◽  
Distorted Octahedron ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

The crystal and molecular structure of SnBu2(pmdtc)2 has been solved by X-ray diffraction methods and refined by a block-diagonal least-squares procedure to R = 0.083 for 895 observed reflections. Monoclinic, space group C2, a = 19.893(6), b = 7.773(8), c = 12.947(8) . 10-10 m, β = 129.07(5)°, Z = 2, C20H38N2S4Sn. Measured and calculated densities are Dm = 1.38(2), Dc = 1.36 Mg m-3. Sn atom, placed on the twofold axes, is coordinated with four S atoms in the distances Sn-S 2.966(6) and 2.476(3) . 10-10 m. Coordination polyhedron is a strongly distorted octahedron. Ligand S2CN is planar.

(Tnmethylphosphine)(triphenylsilyl)gold(I) and Related Compounds

1999 ◽  
Vol 54 (1) ◽  
pp. 26-29 ◽  
Author(s):  
Miguel Monge Oroz ◽  
Annette Schier ◽  
Hubert Schmidbaur
Keyword(s):  
Crystal Structure ◽  
Crystal Lattice ◽  
Coordination Compounds ◽  
Ionic Species ◽  
X Ray Diffraction ◽  
X Ray ◽  
Halide Complexes ◽  
Related Compounds ◽  
Heteroleptic Complex

Mononuclear coordination compounds of the type (R3P)AuSiR′3 with R = R’ = Ph and R = Me, R′ = Ph have been obtained from reactions of the corresponding halide complexes (R3P)AuCl with the silyllithium reagent LiSiPh3. The fully phenylated species undergoes ligand redistribution in solution to give homoleptic ionic species. (Me3P)AuSiPh3 is less susceptible to this process and crystallizes from solutions as the heteroleptic complex. The crystal structure of this compound has been determined by X-ray diffraction. In the crystal lattice the molecules are not associated.

Crystal and Molecular Structure of 3-Iodo-2-propynyl-N-butylcarbamate

1997 ◽  
Vol 52 (2) ◽  
pp. 256-258 ◽  
Author(s):  
Evgeni V. Avtomonov ◽  
Rainer Grüning ◽  
Jörg Lorberth
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network ◽  
Carbamate Group ◽  
Oxygen Atoms

Abstract The crystal structure of the title compound has been determined by X-ray diffraction methods. Due to the Lewis acidic character of the iodine substituent a “zig-zag” chain is formed via intermolecular interactions (2.933(4) A) between iodine and oxygen atoms of theocarbamate moiety. A three-dimensional network is formed through hydrogen-bridging (2.04 A) between NH-groups and the oxygen atoms of the neighbouring carbamate group of the next molecule.

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