Dinuclear cyclometallated platinum(III) complexes. Relationship between molecular structure and crystal packing

Polyhedron ◽  
2014 ◽  
Vol 67 ◽  
pp. 160-170 ◽  
Author(s):  
Antonio Rodríguez ◽  
Ma José Romero ◽  
Alberto Fernández ◽  
Margarita López-Torres ◽  
Digna Vázquez-García ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Packing

scholarly journals Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Chun-Hung Wang ◽  
Anthony C. Terracciano ◽  
Artёm E. Masunov ◽  
Mengyu Xu ◽  
Subith S. Vasu
Keyword(s):  
Molecular Structure ◽  
Crystal Packing ◽  
Molecular Crystals ◽  
Normal Modes ◽  
Rapid Identification ◽  
Medical Attention ◽  
Dispersion Interactions ◽  
Pain Reliever ◽  
Fentanyl Analogs ◽  
High Bioavailability

AbstractFentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic. Rapid identification via non-contact methods of both known and emerging opioid substances in the fentanyl family help identify the substances and enable rapid medical attention. We apply PBEh-3c method to identify vibrational normal modes from 0.01 to 3 THz in solid fentanyl and its selected analogs. The molecular structure of each fentanyl analog and unique arrangement of H-bonds and dispersion interactions significantly change crystal packing and is subsequently reflected in the THz spectrum. Further, the study of THz spectra of a series of stereoisomers shows that small changes in molecular structure results in distinct crystal packing and significantly alters THz spectra as well. We discuss spectral features of synthetic opioids with higher potency than conventional fentanyl such as ohmefentanyl and sufentanil and discover the pattern of THz spectra of fentanyl analogs.

scholarly journals Bis(4,6-di-tert-butyl-2-{N-[4-(diethylamino)phenyl]carboximidoyl}phenolato)cobalt(II)

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
C.Vidya Rani ◽  
L. Mitu ◽  
G. Chakkaravarthi ◽  
G. Rajagopal
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Title Complex ◽  
Dihedral Angles ◽  
Minor Components ◽  
Tetrahedral Geometry ◽  
Acta Cryst ◽  
Distorted Tetrahedral Geometry ◽  
Benzene Rings

In the title complex, [Co(C25H35N2O)2], the cobalt(II) atom has a distorted tetrahedral geometry provided by pairs of O and N atoms. The dihedral angles between the benzene rings of the same ligand are 52.39 (9) and 34.96 (9)°. The molecular structure is stabilized by weak intramolecular C—H...O hydrogen bonds. The crystal packing is stabilized mainly by van der Waals forces. The structure contains a solvent-accessible void of 276 Å3which was treated using the SQUEEZE routine fromPLATON[Spek (2015).Acta Cryst.C71, 9–18]. The methyl C atoms of thetert-butyl groups are rotationally disordered, with site occupancies of 0.802 (3) and 0.548 (9) for the major components and 0.198 (3) and 0.452 (9) for the minor components.

scholarly journals 5-Benzoyl-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4,5-dihydrofuran-3-carbonitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1124-o1124 ◽  
Author(s):  
J. Suresh ◽  
R. Vishnupriya ◽  
P. Gunasekaran ◽  
S. Perumal ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Furan Ring ◽  
Crystal Packing ◽  
Compound C ◽  
Ring Motif

The furan ring in the title compound, C27H20N2O2, adopts a twisted conformation about thesp3—sp3bond. The molecular structure is stabilized by an intramolecular C—H...O interaction which generates anS(6) ring motif. The crystal packing is stabilized by N—H...O and C—H...O interactions generating centrosymmetricR22(18) andC(6) chain motifs, respectively. A weak C—H...π interaction is also observed.

3-Benzylidene-8-methoxy-6-(prop-2-enyl)chroman-4-one

2007 ◽  
Vol 63 (11) ◽  
pp. o4248-o4248 ◽  
Author(s):  
R. Suresh ◽  
Charles C. Kanagam ◽  
P. R. Umarani ◽  
V. Manivannan ◽  
Orhan Büyükgüngör
Keyword(s):  
Molecular Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Compound C

In the title compound, C20H18O3, the phenyl ring makes a dihedral angle of 39.97 (4)° with the benzene ring of the chromanone unit. The molecular structure and the crystal packing are stabilized by weak intra- and intermolecular C—H...O interactions.

scholarly journals 2-(4,5-Dimethoxy-2-nitrophenyl)-4-methoxy-9-phenylsulfonyl-9H-carbazole-3-carbaldehyde

2014 ◽  
Vol 70 (4) ◽  
pp. o424-o425 ◽  
Author(s):  
P. Narayanan ◽  
K. Sethusankar ◽  
Velu Saravanan ◽  
Arasambattu K. Mohanakrishnan
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Ring System ◽  
Maximum Deviation ◽  
Π Interactions ◽  
Compound C ◽  
Ring Motif

In the title compound, C28H22N2O8S, the carbazole ring system is roughly planar, with a maximum deviation of 0.084 (3) Å for the C atom connected to the 4,5-dimethoxy-2-nitrophenyl ring. The dihedral angle between the carbazole system and the dimethoxy-substituted nitrophenyl ring is 57.05 (10)°. The aldehyde C atom deviates by 0.164 (5) Å from its attached carbazole ring system. The molecular structure is stabilized by C—H...O interactions which generate twoS(6) and oneS(7) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds, formingR33(15) ring motifs, which are further crosslinked byR32(19) ring motifs, resulting in (002) layers. The crystal packing also features C—H...π interactions.

scholarly journals Crystal structure of di-μ-hydroxido-κ4O:O-bis[bis(acetylacetonato-κ2O,O′)cobalt(III)]

2015 ◽  
Vol 71 (8) ◽  
pp. 983-985 ◽  
Author(s):  
Casseday P. Richers ◽  
Jeffery A. Bertke ◽  
Thomas B. Rauchfuss
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Transition Metal ◽  
Crystal Packing ◽  
Title Complex ◽  
Asymmetric Unit

The dinuclear title complex, [Co2(C5H7O2)4(μ-OH)2] or [Co(acac)2(μ-OH)]2, where acac is acetylacetonate, is centrosymmetric with half of the molecule per asymmetric unit. The molecular structure is a dimer of octahedrally coordinated CoIIIatoms with four O atoms from two chelating acac ligands and two O atoms from bridging hydroxide ligands. The crystal packing features weak C—H...O interactions between neighboring molecules, leading to the formation of chains normal to theacplane. The hydroxide H atoms are not involved in hydrogen bonding because of the bulky acac ligands. This is the first crystal structure reported of a dimeric transition metal bis-acac complex with OH−as the bridging group.

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