Corrigendum to <’ Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies’> <[Journal of Molecular Structure 1217 (2020) 1-9/ 128353]>

Abstract The molecular structure of the bridged [1]-titanocenophane 1,1'-dimethylsilylene titanocene dichloride, (CH3)2Si(C5H4)2TiCl2, has been investigated by an X-ray structure determination. Crystal data: monoclinic, space group C2/c, Z = 4, a = 1332.9(3), 6 = 988.7(3), c = 1068.9(3) pm, β = 113.43(2)°. The results are compared with the structural dimensions of similar compounds: 1,1'-methylene titanocene dichloride, CH2(C5H4)TiCl2, with the unbridged titanocene dichloride, (C5H5)2TiCl2 and the ethylene-bridged compound (CH2)2(C5H4)2TiCl2

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X-ray Crystal Structure of Thorium Tetrahydroborate, Th(BH4)4, and Computational Studies of An(BH4)4 (An = Th, U)

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c01710 ◽

2021 ◽

Author(s):

Andrew C. Dunbar ◽

Joseph C. Wright ◽

Daniel J. Grant ◽

Gregory S. Girolami

Keyword(s):

Crystal Structure ◽

Computational Studies ◽

X Ray

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The Meisenheimer rearrangement in heterocyclic synthesis. II. Synthesis and X-ray crystal structure of a tetrahydro-1H-2,3-benzoxazocine and preparation of a hexahydro-2,3-benzoxazonine

Australian Journal of Chemistry ◽

10.1071/ch9801323 ◽

1980 ◽

Vol 33 (6) ◽

pp. 1323 ◽

Cited By ~ 15

Author(s):

JB Bremner ◽

EJ Browne ◽

PE Davies ◽

CLWAH Raston

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Acetic Acid ◽

Crystal And Molecular Structure ◽

Phosphorus Oxychloride ◽

Crystallographic Analysis ◽

Heterocyclic Synthesis ◽

Reaction Conditions ◽

X Ray ◽

Heterocyclic Derivatives

The heterocyclic derivatives, 8,9-dimethoxy-3-methyl-1-phenyl-3,4,5,6- tetrahydro-1H-2,3-benzoxazocine(3a) and 9,10-dimethoxy-3-methyl-1- phenyl-1,3,4,5,6,7-hexahydro-2,3-benzoxazonine (3b),examples of two new ring systems, have been prepared by Meisenheimer rearrangement of the corresponding 2-benzazepine and 2-benzazocine N-oxide derivatives (2a) and (2b). The Bischler-Napieralski-type cyclization reaction was used in the preparation of the tertiary amine precursors of these N-oxides reaction conditions for the cyclization were critical and phosphorus oxychloride in refluxing butanenitrile was found to give the best yields of the seven- or eight-membered cyclic imine intermediates. Reductive cleavage of the benzoxazocine derivative (3a) with zinc in acetic acid followed by N-methylation gave the expected product, [2-{3- (dimethylamino)propyl}-4,5-di-methoxyphenyl]phenylmethanol (12). The crystal and molecular structure of (3a) has been determined by X-ray crystallographic analysis.

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Preparation, Characterisation, Crystal Structure and Antibacterial Activity of two Bis-Schiff Bases Containing a Piperazine Ring

Journal of Chemical Research ◽

10.3184/174751918x15383854898654 ◽

2018 ◽

Vol 42 (10) ◽

pp. 512-514

Author(s):

Rui-bo Xu ◽

Xiao-tian Yang ◽

Hai-nan Li ◽

Peng-cheng Zhao ◽

Jiao-jiao Li ◽

...

Keyword(s):

Crystal Structure ◽

Escherichia Coli ◽

Staphylococcus Aureus ◽

Antibacterial Activity ◽

Bacillus Subtilis ◽

Schiff Bases ◽

Piperazine Ring ◽

X Ray ◽

X Ray Crystallography ◽

Good Antibacterial Activity

Two new bis-Schiff bases containing a piperazine ring, N,N‘-bis(4-chlorobenzylidene)- and N,N‘-bis(4-cyanobenzylidene)-1,4-bis(3-aminopropyl)piperazine, were prepared by the reaction of N,N‘-bis(3-aminopropyl)piperazine with 4-chloro- and 4-cyanobenzaldehyde, respectively. The dichloro compound was fully identified by X-ray crystallography and it exhibited good antibacterial activity against Escherichia coli, Staphylococcus aureus and Bacillus subtilis.

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X-Ray Single Crystal Structural Analysis of Magnetically Oriented Microcrystals

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273314088615 ◽

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.

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Crystal Structure of (NH4)2[Mo3S(S2)6] Containing the Novel Isolated Cluster [MO3S13]2-

Zeitschrift für Naturforschung B ◽

10.1515/znb-1979-0315 ◽

1979 ◽

Vol 34 (3) ◽

pp. 434-436 ◽

Cited By ~ 45

Author(s):

A. Müller ◽

S. Pohl ◽

M. Dartmann ◽

J. P. Cohen ◽

J. M. Bennett ◽

...

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Aqueous Solutions ◽

Single Crystal ◽

Ammonium Salt ◽

Crystal And Molecular Structure ◽

Monoclinic Space Group ◽

The Novel ◽

Mean Values ◽

X Ray

Abstract The novel tri-nuclear metal-sulfur cluster [Mo3S(S2)6]2- can be obtained as its ammonium salt by the reaction of a Moiv containing aqueous solutions with polysulfide. Its crystal and molecular structure has been determined by a single crystal X-ray study. The crystals are monoclinic (space group Cm, with a = 11.577(6) Å, b = 16.448(7) Å, c = 5.716(2) Å, β = 117.30(3)°, V = 967.2 Å3 , Z = 2, dexptl. = 2.54(2) g/cm3 , dcal = 2.54 g/cm3). The structure consists of isolated [Mo3S(S2)6]2- units, with three Mo atoms at the vertices of a triangle. There are bridging as well as terminal S22--ligands lying above and below the Mo3-plane (bond distances: Mo-Mo = 2.722 Å, Mo-S(terminal) = 2.435, Mo-S(bridging) = 2.452, Mo3-S = 2.353(4) Å and S-S = 2.04 Å (mean values)).

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Molecular structure and reactivity of the 1,2-dihydrocarbazol-4(3H)-one: X-ray crystal structure of N-methyl and N-(p-methylbenzenesulfonyl) derivatives

Journal of Chemical Crystallography ◽

10.1007/bf01665179 ◽

1995 ◽

Vol 25 (5) ◽

pp. 249-257 ◽

Cited By ~ 6

Author(s):

José Gonzalo Rodríguez ◽

Celestina del Valle ◽

Carmen Esteban-Calderón ◽

Martín Martinez-Ripoll

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

X Ray

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

Zeitschrift für Naturforschung B ◽

10.1515/znb-1988-0109 ◽

1988 ◽

Vol 43 (1) ◽

pp. 49-52 ◽

Cited By ~ 20

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.

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The Meisenheimer Rearrangement in Heterocyclic Synthesis. IV. Derivatives of the 2H,6H-1,5,4-Benzodioxazocine and 7H-1,6,5-Benzodioxazonine Ring Systems: X-Ray Crystal Structure of 10-Methoxy-5-methyl-7-phenyl-2,3,4,5-tetrahydro-7H-1,6,5-benzodioxazonine

Australian Journal of Chemistry ◽

10.1071/ch9880293 ◽

1988 ◽

Vol 41 (3) ◽

pp. 293 ◽

Cited By ~ 11

Author(s):

JB Bremner ◽

EJ Browne ◽

LM Engelhardt ◽

IWK Gunawardana ◽

AH White

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Crystal And Molecular Structure ◽

Ring System ◽

Heterocyclic Synthesis ◽

Rearrangement Product ◽

Ring Systems ◽

X Ray ◽

Derivatives Of ◽

Moderate Yield

Meisenheimer rearrangement of the N-oxides (4) derived from a series of 5-aryl-4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepines (3) gave rise to eight derivatives (5) of the new 2H,6H-1,5,4-benzodioxazocine ring system. Reaction of 9-methoxy-5-methyl-6-phenyl-3,4,5,6- tetrahydro-2H-1,5-benzoxazocine (6) with 3-chloroperoxybenzoic acid gave an unstable N-oxide (7). A Meisenheimer rearrangement product from (7), 10-methoxy-5-methyl-7-phenyl-2,3,4,5-tetrahydro-7 H-1,6,5- benzodioxazonine (8), the first example of this ring system, was isolated directly in moderate yield on oxidation of (6) with cooling. The crystal and molecular structure of (8) has been determined by X-ray crystallographic methods.

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