39 research outputs found
Interactive 3D architectural visualization with semantics in web browers
This paper focuses on rendering, and access to visual and descriptive information about the digital architectural models on the Web. It was proposed to reach these contents with a help of deep linking, which allows to access to different views and descriptions from both the internal navigation system or from the browser, or search engine. Along with the HTML5 and WebGL it allows updating the link during the exploration of a virtual model, and remembers to re-use. Although all the methods were tested on architecture's models, it can be used in other interactive 3D applications
Aromatic C–H⋯π, C–H⋯O and parallel aromatic–aromatic interactions in the crystal structure of meso-tetrakis[4-(benzyloxy)phenyl] porphyrin
Analysis of the crystal packing of the title porphyrin derivative (
C72H54N4O4) suggests no classical hydrogen bonds between
neighbor molecules. X-ray crystal structure shows that all benzyl units of this porphyrin have close C–H⋯π weak contacts
with phenyl or porphyrinyl units forming a network of porphyrin rings. Also C–H⋯O and parallel aromatic–aromatic weak
interactions play an important role in structure extension. All of these interactions control the crystal packing of molecules.
X-ray diffraction was used to perform single crystal analysis. The structure was solved in the triclinic space group P-1, with
unit cell parameters: a = 8.0597(3) Å, b = 11.6862(4) Å, c = 14.2572(5) Å, α = 96.173(3)°, β = 93.150(4)°, and γ = 93.679(3)°,
V = 1329.72(8) Å3, Z = 1
The influence of the spin crossover on the crystal structure of the [Fe3(hyetrz)6(H2O)6](CF3SO3)6 complex compound.
[Fe3(hyetrz)6(H2O)6](CF3SO3)6 (where hyetrz = 4-(2’-hydroxyethyl)-1,2,4-triazole) is an interesting linear,
trinuclear iron(II) compound with incomplete spin crossover. We reinvestigated crystal structure of this compound
in the wide temperature range because the knowledge only about the crystal structure in the initial and final phases
is not sufficient to establish correlations between the structural and magnetic properties of the spin crossover system.
The complex [Zn3(hyetrz)6(H2O)6](CF3SO3)6 was used for comparison because it does not exhibit spin crossover
phenomenon and it is isostructural with a high spin phase of Fe(II)
Spectroscopic and crystallographic characterization of two cathinone derivatives : 1-(4-fluorophenyl)-2-(methylamino)pentan-1-one (4-FPD) hydrochloride and 1-(4-methylphenyl)-2-(ethylamino)pentan-1-one (4-MEAP) hydrochloride
Purpose In this study, we performed identification and physicochemical characterization of two cathinone derivatives, 4-FPD
and 4-MEAP, found in market-available materials.
Methods The compounds were characterized by electrospray ionization ion trap mass spectrometry (MS) in MS2
and MS3
modes, gas chromatography–MS, infrared, Raman and ultraviolet-visible spectroscopies, X-ray crystallography, differential
scanning calorimetry and nuclear magnetic resonance spectroscopy.
Results We could obtain detailed and comprehensive physicochemical characterization of 4-FPD and 4-MEAP—new cathinone
derivatives available on the designer drugs market.
Conclusions Dynamic growth in the number of psychoactive substances available on the designer drug markets makes it
compulsory to obtain analytical data allowing unequivocal identification of these drugs in the fastest possible way. In this
study we presented analytical data useful in quick identification of the investigated compounds
Phase transitions associated with conformational changes of ligand and anion reorientation trigger normal and reverse spin crossover : [abstract]
32nd European Crystallographic Meeting ECM 32, Vienna Austria, 18. – 23. 08. 201
Crystal structure of sparteinium tetrachlorocuprate monohydrate‑packing polymorph
A new polymorph of sparteinium tetrachlorocuprate monohydrate [(C15H28N2)CuCl4·H2O] is reported. The structure of
the analyzed crystal was solved in the orthorhombic P212121 space group with the following unit cell parameters at 295 K:
a = 9.7722(2) Å; b = 13.4582(3) Å; c = 15.1582(3) Å. The various types of hydrogen bonding interactions existing in the
crystal structure of this salt were compared with the data of the previously reported polymorph. XRPD measurement proved
that our salt consists of a pure phase of the new polymorph. Cooling down the salt to ca. 230 K caused its color to change
from orange-brown to yellow. DSC experiments revealed that during the cooling an endothermic process takes place corresponding
to the mentioned color change of the salt
Spectroscopic characterization and crystal structures of two cathinone derivatives : 1-(4-chlorophenyl)-2-(1-pyrrolidinyl)-pentan-1-one (4-chloro-α-PVP) sulfate and 1-(4-methylphenyl)-2-(dimethylamino)-propan-1-one (4-MDMC) hydrochloride salts, seized on illicit drug market
Purpose: Two compounds newly found in the seizures by drug enforcement agencies were identified and characterized by various instrumental analytical methods. Methods: The obtained powder samples were analyzed by gas chromatography–mass spectrometry (GC–MS), liquid chromatography–mass spectrometryn (LC–MSn), nuclear magnetic resonance (NMR) spectroscopy, infrared and Raman spectroscopy and X-ray crystallography. Results: The two compounds were tentatively identified as 4-chloro-α-PVP and 4-MDMC by GC–MS, and LC–MS/MS. The confirmation of the results was made by NMR spectroscopy. The X-ray crystallography gave information that 4-chloro-α-PVP and 4-MDMC were in salted forms with sulfate and hydrochloride, respectively; in addition, both compounds existed as racemic mixtures. Conclusions: We could identify 4-chloro-α-PVP and 4-MDMC in the seizure powder samples by various analytical methods. X-ray crystallography was especially useful for identifying the salted forms and enantiomeric forms
Spectroscopic and crystallographic characterization of a new cathinone derivative: 1‑phenyl‑2‑(butylamino)hexan‑1‑one hydrochloride (N‑butylhexedrone)
Purpose In this study, a new cathinone derivative, N-butylhexedrone, emerged on new psychoactive substances (NPS) market
in Poland was described and characterized.
Methods The compound was analyzed by gas chromatography—mass spectrometry, X-ray crystallography and infrared,
Raman, ultraviolet-visible and nuclear magnetic resonance spectroscopic approaches.
Results We confirmed the presence of the compound in the seized material and obtained detailed and comprehensive physicochemical
characterization of N-butylhexedrone—new cathinone derivative available on the NPS market.
Conclusions In this study, we presented chromatographic, spectroscopic and crystallographic characterization of a new
cathinone derivative that emerged on the NPS market in 2019. The obtained analytical data should be useful for forensic
and toxicological purposes in quick and reliable compound identification
Spectroscopic characterization and crystal structures of two cathinone derivatives : N-ethyl-2-amino-1-phenylpropan-1-one (ethcathinone) hydrochloride and N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride
Comprehensive chemical characterization for two cathinone derivatives, N-ethyl-2-amino-1-phenylpropan-1-one (ethcathinone) hydrochloride and N-ethyl-2-amino-1-(4-chlorophenyl)-propan-1-one (4-chloroethcathinone, 4-CEC) hydrochloride, in material seized by drug enforcement agencies was performed by nuclear magnetic resonance (NMR) spectroscopy, infrared spectroscopy, gas chromatography–mass spectrometry in positive electron ionization mode, liquid chromatography–mass spectrometry in positive electrospray ionization mode and X-ray crystallography. The examined samples of these two compounds proved to be very pure for ethcathinone and mixed with very small quantities of other substances for 4-CEC by NMR spectroscopy and mass spectrometry. X-ray crystallographic studies confirmed the occurrence of both compounds as racemic mixtures. These spectroscopic and crystallographic data seem very useful for their identification. Especially for 4-CEC, this is the first description on its spectroscopic characterization in a scientific context to our knowledge
Crystal structures and other properties of ephedrone (methcathinone) hydrochloride, N‑acetylephedrine and N‑acetylephedrone
Purpose Three compounds obtained from ephedrine were identified and characterized by various instrumental analytical
methods. Ephedrone (methcathinone) hydrochloride and its fundamental derivatives N-acetylephedrine and N-acetylephedrone
were analyzed as precursors of a cathinone derivative.
Methods The obtained samples were analyzed by gas chromatography coupled with mass spectrometry, nuclear magnetic
resonance spectroscopy, infrared and Raman spectroscopy, and X-ray crystallography.
Results The three compounds were confirmed as: N-methyl-2-amino-1-phenylpropan-1-one (methcathinone) hydrochloride,
N-acetyl-N-methyl-2-amino-1-phenylpropan-1-one (cathinone derivative), and N-acetyl-N-methyl-2-amino-1-phenylpropan-
1-ol (acetyl derivative of ephedrine).
Conclusions X-ray crystallography is especially useful for identifying the new designer drugs and their different precursor
forms