Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Crystallography"
DOI: 10.1007/s10870-018-0759-6
Abstract: The title compound, C20H22ClNO3, [common name: 3-chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one] crystallizes in the P21/c space group with unit cell parameters a = 13.4020(11) Å, b = 7.7888(5) Å and c = 18.1721(14) Å, β = 108.250(9)°, Z = 4. The central piperidin-4-one ring (N1/C1–C5), adopts a slightly distorted… read more here.
Keywords: crystal structure; hirshfeld surface; surface; geometry ... See more keywords
A Dual Approach on Experimental, Theoretical Insight of Structural Elucidation, Hirshfeld Surface Analysis, Optical and Electrochemical Properties of Acyl Thiourea-Ethynyl Hybrid Derivatives
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Crystallography"
DOI: 10.1007/s10870-022-00935-3
Abstract: Hybrid moieties of ethynylated-thiourea, Th1 and Th2 have been synthesised via the addition reaction between ethynyl derivatives and 4-tert-butylbenzoyl isothiocyanate in acetone, and were characterised by selected spectroscopic methods (i.e., 1H and 13C NMR, UV–visible,… read more here.
Keywords: analysis; surface analysis; thiourea ethynyl; hirshfeld surface ... See more keywords
Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Physicochemical Study of an Anhydrous Organic Acidic Cyclohexaphosphate
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Fluorescence"
DOI: 10.1007/s10895-017-2181-4
Abstract: The new organic–inorganic hybrid [5-Cl-2-(CH3)C6H3NH3]4H2P6O18 has been synthesized by the slow evaporation method. X-ray diffraction on a single crystal shows that this acidic cyclohexaphosphate crystallized in the monoclinic space group C2/c with a = 33.89(11) Å, b = 9.16(16)… read more here.
Keywords: hirshfeld surface; acidic cyclohexaphosphate; analysis; study ... See more keywords
A new high-spin iron(III) bis(aqua) complex with the meso-tetra(para-chlorophenyl)porphyrin: X-ray crystallography, Hirshfeld surface analysis, magnetic, EPR and electrochemical properties
Sign Up to like & getrecommendations! Published in 2018 at "Research on Chemical Intermediates"
DOI: 10.1007/s11164-018-3555-1
Abstract: Chemical preparation of the bis(aqua) iron(III) metalloporphyrin [FeIII(TClPP)(H2O)2](SO3CF3)·2(Pnz)·3/4(C6H12)·2H2O (TClPP = TClPP = 5,10,15,20-tetra(para-chlorophenyl)porphyrinato and Pnz = phenazine) coordination complex (I) was made. The crystal structure of (I) was determined by X-ray single-crystal diffraction and elucidated by Hirshfeld surface approach. Magnetic, spectroscopic… read more here.
Keywords: high spin; iron iii; hirshfeld surface;
Hirshfeld surface, RMN study, optical properties and dielectric behavior of tetrabutylphosphonium tetrachloroantimonate(III) hybrid
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the Iranian Chemical Society"
DOI: 10.1007/s13738-021-02203-1
Abstract: In this work, we are interested to study the Hirshfeld surface analysis and fingerprint plots to identify the significant intermolecular interactions in the lattice. The NMR spectroscopy of 13C and 31P is in agreement with… read more here.
Keywords: hirshfeld surface; rmn study; study optical; study ... See more keywords
A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of 12-(4-bromophenyl)-2-(prop-2-ynyloxy)-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-on single crystal
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2019.05.003
Abstract: Abstract Xanthene-propargyl derivative was synthesized by multicomponent reaction and was characterized by SCXRD analysis. Structure was optimized to ground state using DFT calculations at the B3LYP/6-311++G(d, p) level of theory in gas phase and in… read more here.
Keywords: analysis performed; surface; hirshfeld surface; study ... See more keywords
Crystallographic investigation, Hirshfeld surface analysis, NLO characterization and experimental spectral (UV and NMR) studies with DFT probe on(R)-9-(2-hydroxy propyl)adenine
Sign Up to like & getrecommendations! Published in 2021 at "Heliyon"
DOI: 10.1016/j.heliyon.2021.e06593
Abstract: In this study, (R)-9-(2-hydroxy propyl)adenine (HPA) is the molecule of interest for investigation. The XRD from single crystal of HPA has been used to extract its structural features. Since HPA crystallised in a non-centro symmetric… read more here.
Keywords: propyl adenine; surface; hydroxy propyl; hirshfeld surface ... See more keywords
Vibrational spectroscopic and Hirshfeld surface analysis of carvedilol crystal forms
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Pharmaceutics"
DOI: 10.1016/j.ijpharm.2018.10.051
Abstract: &NA; The drug carvedilol, used to treat cardiovascular conditions, is known to exist in distinct crystalline forms. Polymorphs II and III and the hydrate are characterized by variations in their molecular packing and conformation. This… read more here.
Keywords: hirshfeld surface; surface; spectroscopic; carvedilol ... See more keywords
Role of fluorine-fluorine and weak intermolecular interactions in the supramolecular network of a new trifluoromethyl-1,5-benzodiazepine: Crystal structure, Hirshfeld surface analysis and theoretical study
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2020.109697
Abstract: Abstract A new trifluoromethyl-1,5-benzodiazepine (BDZP) was synthesized from 2-trifluoromethyl chromone and o-phenylendiamine in ethanol. The X-ray crystal structure determination of BDZP shows that the compound exists in the solid as Enol-imine and Keto-enamine tautomeric, with… read more here.
Keywords: crystal structure; hirshfeld surface; trifluoromethyl benzodiazepine; fluorine ... See more keywords
Crystal structure and Hirshfeld surface analysis of [N(CH3)4][2,2′-Fe(1,7-closo-C2B9H11)2]
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2017.05.047
Abstract: Abstract This work investigates the meta -ferrabis(dicarbollide) anion that was isolated as salt of tetramethylammonium. The structure of the obtained crystal consisted of discrete [2,2′-Fe(1,7- closo -C 2 B 9 H 11 ) 2 ]… read more here.
Keywords: crystal structure; hirshfeld surface; structure hirshfeld; closo ... See more keywords
Physicochemical characterization, the Hirshfeld surface, and biological evaluation of two meloxicam compounding pharmacy samples
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Pharmaceutical Analysis"
DOI: 10.1016/j.jpha.2017.12.006
Abstract: Meloxicam (MLX) is an anti-inflammatory drug susceptible to variations and crystalline transitions. In compounding pharmacies, the complete crystallographic evaluation of the raw material is not a routine procedure. We performed a complete crystallographic characterization of… read more here.
Keywords: hirshfeld surface; compounding pharmacies; meloxicam; pharmacy ... See more keywords