Isolation of a Novel Endophytic Bacillus Strain Capable of Transforming Pentachlorophenol and Structure Determination of Pentachlorophenol Phosphate Using Single-Crystal X-ray Diffraction

2022 ◽  
Author(s):  
Koji Ito ◽  
Ryota Kataoka ◽  
Shunki Katayama ◽  
Hiromasa Kiyota ◽  
Ahmad Mahmood ◽  
...  
Keyword(s):  
Single Crystal ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bacillus Strain

Crystal structure determination of Ag2Ga by single crystal X-ray diffraction

1998 ◽  
Vol 213 (12) ◽  
Author(s):  
A. E. Gunnæs ◽  
A. Olsen ◽  
P. T. Zagierski ◽  
B. Klewe ◽  
O. B. Karlsen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
X Ray Diffraction ◽  
X Ray

AbstractThe crystal structure of

Tropical Marine Algae. V. The Structure Determination of Two Novel Sesquiterpenes From the Red Alga Laurencia tenera (Rhodophyceae, Ceramiales, Rhodomelaceae)

1989 ◽  
Vol 42 (10) ◽  
pp. 1695 ◽  
Author(s):  
JC Coll ◽  
BW Skelton ◽  
AH White ◽  
AD Wright
Keyword(s):  
Single Crystal ◽  
Structure Determination ◽  
High Field ◽  
Marine Algae ◽  
Red Alga ◽  
X Ray Diffraction ◽  
X Ray

Laurencia tenera has been shown to contain two novel sesquiterpenes. The structure of the less abundant metabolite (3) was determined by single-crystal X-ray diffraction as (1S,2R,4S,5R,6R,8S,9R)-4,8-dibromo-2,5,6,9-tetramethyltricyclo[7.2.0.01.6] undecane-3-one.‡ The more abundant, but less stable metabolite (4) was investigated by extensive high-field N.M.R. spectroscopy. Its structure is proposed as (1S*,2R*,4R*,5R*,6R*,8R*)-4-bromo-2,5,6-trimethyl-11-methylenetricyclo[6.2.1.01.6]undecan-3-one.§ The sesquiterpene (3) is isomeric with the known metabolite perforatone (5).

Ab Initio Structure Determination of Quasicrystals via Single Crystal X-Ray Diffraction

2003 ◽  
Vol 805 ◽  
Author(s):  
Hiroyuki Takakura ◽  
Akiji Yamamoto ◽  
Marc de Boissieu ◽  
Taku J Sato ◽  
An Pang Tsai
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Structure Determination ◽  
Dimensional Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Higher Dimensional ◽  
Icosahedral Quasicrystals ◽  
Ab Initio Structure

ABSTRACTA standard approach for structure solution of ordinary crystals begins with solving the phase problem. We show that a similar procedure can be taken even in the case of quasicrystals using single crystal X-ray diffraction by applying an ab initio structure determination method called the low density elimination method. The first picture of the occupation domains, which must be specified in a higher-dimensional structure determination of quasicrystals, is obtained from a phase-reconstructed density. We present six-dimensional densities determined by this method and give their interpretation for several different types of icosahedral quasicrystals.

scholarly journals Structure Determination of New Phases K1.65V1.78W0.22O2(AsO4)2and K2V2O2(AsO4)2

2014 ◽  
Vol 70 (a1) ◽  
pp. C236-C236
Author(s):  
Djillali Mezaoui ◽  
Sabrina Belkhiri ◽  
Thierry Belkhiri
Keyword(s):  
Optical Property ◽  
Single Crystal ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Short Bond ◽  
Linear Optical Property

Two new phases K1.65V1.78W0.22O2(AsO4)2 and K2V2O2(AsO4)2 [1,2] belonging to KTiOPO4 family (KTP) [3] have been synthesized and characterized by single crystal X-ray diffraction. The structure of K1.65V1.78W0.22O2(AsO4)2 shows an irregular MO6 octahedra (M=78%V+22%W) with two abnormal short bonds M–O (1.774 (7) Å) and (1.824 (8) Å) which suggest that the non linear optical property could be more important. In order to show the influence of the tungsten and vanadium on the distortion of the MO6 octahedra, we substituted the tungsten by the vanadium element. The single-crystal K2V2O2(AsO4)2 consists of common VO6 octahedra with one short bond V–O (1.652(2) Å) . We used SUPERFLIP and JANA 2006 programs [4, 5] to resolve and refine these structures. The refinement by JANA 2006 led to the reliability factors: (R =0.048, Rw = 0.064) for K1.65V1.78W0.22O2(AsO4)2, and (R =0.028, Rw = 0.034) for K2V2O2(AsO4). Structure of K1.65V1.78W0.22O2(AsO4)2 Structure of K2V2O2(AsO4)2 Space group: Pc21n Space group: Pc21n Cell parameters: Cell parameters: a = 6.5322 (7) Å a = 6.5368 (2) Å b = 10.7228 (9) Å b = 10.7228 (5) Å c = 13.0782 (5) Å c = 13.0666 (4) Å

The Deoxygenation of Some Carbohydrate Diols Via the Derived Cyclic Thiocarbonate

1986 ◽  
Vol 39 (4) ◽  
pp. 699 ◽  
Author(s):  
JJ Patroni ◽  
RV Stick ◽  
LM Engelhardt ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Methyl Iodide ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Tributyltin Hydride ◽  
Diffraction Structure

The treatment of methyl 2,6-di-O-methyl-3,4-O-thiocarbonyl-β-D-galactoside with methyl iodide gives mainly the 3-deoxy-3-iodo-D-guloside , whereas the α- anomer of the above and methyl 2-O-methyl-3,4- O- thiocarbonyl-β-L-arabinoside give mainly the 4-deoxy-4-iodo-D- glycosides. An explanation is given for these and some previously reported results. As well, two of the above cyclic thiocarbonates (β-D-galacto and β-L- arabino), together with two cyclic thiocarbonates derived from methyl α-D- mannopyranoside, when treated with tributyltin hydride, gave mixtures (nearly 1:1) of products resulting from deoxygenation . Single-crystal X-ray diffraction structure determination of the β-D- galacto and the β-L- arabino cyclic thiocarbonates showed both pyranose rings to be in the 4C1 conformation.

scholarly journals The First Covalent Organic Framework solved by Rotation Electron Diffraction

2014 ◽  
Vol 70 (a1) ◽  
pp. C191-C191
Author(s):  
Jie Su ◽  
Yue-Biao Zhang ◽  
Yifeng Yun ◽  
Hiroyasu Furukawa ◽  
Felipe Gándara ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Single Crystal ◽  
Structure Determination ◽  
Software Package ◽  
Single Crystal Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Arrangement

Covalent organic frameworks (COFs) represent an exciting new type of porous organic materials, which are constructed with organic building units via strong covalent bonds.[1] The structure determination of COFs is challenging, due to the difficulty in growing sufficiently large crystals suitable for single crystal X-ray diffraction, and low resolution and peak broadening for powder X-ray diffraction. Crystal structures of COFs are typically determined by modelling building with the aid of geometry principles in reticular chemistry and powder X-ray diffraction data. Here, we report the single-crystal structure of a new COF (COF-320) determined by 3D rotation electron diffraction (RED),[2] a technique applied in this context for the first time. The RED method can collect an almost complete three-dimensional electron diffraction dataset, and is a useful technique for structure determination of micron- and nanosized single crystals. To minimize electron beam damage, the RED dataset was collected at 89 K. 3D reciprocal lattice of COF-320 was reconstructed from the ED frames using the RED – data processing software[2]. As the resolution of the RED data only reached 1.6 Å, the simulated annealing parallel tempering algorithm in the FOX software package [3] was used to find a starting molecular arrangement from the 3D RED data. Finally, the crystal structure of COF-320 was solved in the space group of I-42d and refined using the SHELXL software package. The single-crystal structure of COF-320 exhibits a 3D extended framework by linking the tetrahedral organic building blocks and biphenyl linkers through imine-bonds forming a highly porous 9-fold interwoven diamond net.

Pitfalls in metal–organic framework crystallography: towards more accurate crystal structures

2017 ◽  
Vol 46 (16) ◽  
pp. 4867-4876 ◽  
Author(s):  
S. Øien-Ødegaard ◽  
G. C. Shearer ◽  
D. S. Wragg ◽  
K. P. Lillerud
Keyword(s):  
Single Crystal ◽  
Structure Determination ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Organic ◽  
Crystal Twinning

Proper handling of pore-occupying species and crystal twinning in structure determination of porous metal–organic frameworks by single crystal X-ray diffraction.

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