Co-Crystal of Phenylsuccinic Acid and 4,4'-Bipyridine: Synthesis, Characterization, Crystal Structure, and Supramolecular Interactions

2019 ◽  
Vol 64 (7) ◽  
pp. 1038-1042 ◽  
Author(s):  
Kobra Moradifard ◽  
Zohreh Derikvand ◽  
Azadeh Azadbakht
Keyword(s):  
Crystal Structure ◽  
Supramolecular Interactions ◽  
Phenylsuccinic Acid

scholarly journals Crystal structure of 2-oxo-2H-chromen-7-yl 4-fluorobenzoate

2018 ◽  
Vol 74 (5) ◽  
pp. 761-765 ◽  
Author(s):  
Akoun Abou ◽  
Jules Yoda ◽  
Abdoulaye Djandé ◽  
Stéphane Coussan ◽  
T. Jérémie Zoueu
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Quantum Chemical ◽  
Theoretical Data ◽  
Acute Angle ◽  
Hirshfeld Surface ◽  
Supramolecular Interactions ◽  
Stacking Interactions ◽  
Compound C ◽  
Good Agreement

In the title compound, C16H9FO4, (I), the benzene ring is oriented at an acute angle of 59.03 (15)° relative to the coumarin plane (r.m.s deviation = 0.009 Å). This conformation of (I) is stabilized by an intramolecular C—H...O hydrogen bond, which closes a five-membering ring. In the crystal, molecules of (I) form infinite zigzag chains along the b-axis direction, linked by C—H...O hydrogen bonds. Furthermore, the crystal structure is supported by π–π stacking interactions between neighbouring pyrone and benzene or coumarin rings [centroid–centroid distances in the range 3.5758 (18)–3.6115 (16) Å], as well as C=O...π interactions [O...centroid distances in the range 3.266 (3)–3.567 (3) Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4 (4)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions.

scholarly journals Adamantane-Functionalized Phthalimide Scaffold: Pathways to Supramolecular Interactions and Drug Discovery

Organics ◽  
2021 ◽  
Vol 2 (4) ◽  
pp. 388-394
Author(s):  
Hamidou Keita
Keyword(s):  
Crystal Structure ◽  
Drug Discovery ◽  
Single Crystal ◽  
Benzene Ring ◽  
Driving Force ◽  
Core Structure ◽  
Supramolecular Interactions ◽  
The Novel ◽  
X Ray ◽  
X Ray Crystallography

Herein, the synthesis of a novel adamantanyl-functionalized phthalimide scaffold is demonstrated. The novel compound could be used as a precursor for various synthetic pathways owing to the generic use of adamantane substituents as the driving force for supramolecular interactions with macrocycles and N-substituted phthalimide derivatives as a core structure in numerous drugs. The adamantanyl-functionalized phthalimide scaffold contains bromide groups on the C4 and C5 positions of the benzene ring, effectively allowing further facile modifications of the scaffold. The structure was fully characterized including single-crystal X-ray crystallography. The crystal structure shows an adamantane moiety at an angle of 115.57(7)° to the phthalimide core, hence sterically freeing the adamantane unit for host–guest interactions.

Bulk polarity of 3,5,7-trinitro-1-azaadamantane mediated by asymmetric NO2(lone pair)...NO2(π-hole) supramolecular bonding

2020 ◽  
Vol 76 (6) ◽  
pp. 598-604
Author(s):  
Kostiantyn V. Domasevitch ◽  
Ganna A. Senchyk ◽  
Harald Krautscheid
Keyword(s):  
Crystal Structure ◽  
Dipole Moment ◽  
Molecular Crystals ◽  
Lone Pair ◽  
Hirshfeld Surface ◽  
Supramolecular Interactions ◽  
Significant Challenge ◽  
The Third ◽  
Molecular Arrangement ◽  
Polar Symmetry

Molecular crystals exhibiting polar symmetry are important paradigms for developing new electrooptical materials. Though accessing bulk polarity still presents a significant challenge, in some cases it may be rationalized as being associated with the specific molecular shapes and symmetries and subtle features of supramolecular interactions. In the crystal structure of 3,5,7-trinitro-1-azaadamantane, C9H12N4O6, the polar symmetry of the molecular arrangement is a result of complementary prerequisites, namely the C 3v symmetry of the molecules is suited to the generation of polar stacks and the inherent asymmetry of the principal supramolecular bonding, as is provided by NO2(lone pair)...NO2(π-hole) interactions. These bonds arrange the molecules into a trigonal network. In spite of the apparent simplicity, the structure comprises three unique molecules (Z′ = 1 \over 3 + 1 \over 3 + 1 \over 3), two of which are donors and acceptors of three N...O interactions and the third being primarily important for weak C—H...O hydrogen bonding. These distinct structural roles agree with the results of Hirshfeld surface analysis. A set of weak C—H...O and C—H...N hydrogen bonds yields three kinds of stacks. The orientation of the stacks is identical and therefore the polarity of each molecule contributes additively to the net dipole moment of the crystal. This suggests a special potential of asymmetric NO2(lone pair)...NO2(π-hole) interactions for the supramolecular synthesis of acentric materials.

scholarly journals Redetermination of the crystal structure of 2-oxo-1,3-thiazolidin-4-iminium chloride

2019 ◽  
Vol 75 (4) ◽  
pp. 443-446
Author(s):  
Manickam Muthukkumar ◽  
Ammasai Karthikeyan ◽  
Madeshwaran Poovarasan ◽  
Vadivel Ruckmani ◽  
Dhanakotti Rajaram ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Chloride Anion ◽  
Supramolecular Interactions ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Supramolecular Chains

In the redetermination of the title compound, C3H5N2OS+·CI−, the asymmetric unit consists of one independent 2-oxo-1,3-thiazolidin-4-iminium cation and one independent chloride anion. The cation interacts with a chloride anion via N—H...Cl hydrogen bonds forming a supramolecular chain along [010]. These supramolecular chains are further extended by weak C—H...Cl and C—H...O interactions, forming a two-dimensional network parallel to (001). The crystal structure is further stabilized by weak C—O...π interactions, supporting a three-dimensional architecture. The structure was previously determined by Ananthamurthy & Murthy [Z. Kristallogr. (1975). 8, 356–367] but has been redetermined with higher precision to allow the hydrogen-bonding patterns and supramolecular interactions to be investigated.

scholarly journals Bis(pyrazol-1-yl)methane-4,4′-dicarboxylic Acid

Molbank ◽  
10.3390/m1298 ◽  
2021 ◽  
Vol 2021 (4) ◽  
pp. M1298
Author(s):  
Elizaveta A. Pershina ◽  
Dmitry I. Pavlov ◽  
Nikita P. Burlutskiy ◽  
Andrei S. Potapov
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Supramolecular Interactions ◽  
Monoclinic Crystal System ◽  
X Ray Diffraction ◽  
Monoclinic Crystal ◽  
X Ray ◽  
Short Contacts

The molecular structure of bis(pyrazol-1-yl)methane-4,4′-dicarboxylic acid (H2bpmdc) was determined by single crystal X-Ray diffraction analysis. The compound crystallizes in a monoclinic crystal system; the unit cell contains four formula units. The molecules of H2bpmdc are linked into zig-zag chains by intermolecular carboxyl–carboxyl hydrogen bonds. Other types of supramolecular interactions, namely, CH···N and CH···O short contacts, CH–π interactions and carbonyl–carbonyl interactions were detected in the crystal structure.

Co-Crystallisation of 1,4-Diiodotetrafluorobenzene with Three Different Symmetric Dipyridylacetylacetone Isomers Produces Four Halogen-Bonded Architectures

2017 ◽  
Vol 70 (5) ◽  
pp. 594 ◽  
Author(s):  
Joshua J. Brown ◽  
Aidan J. Brock ◽  
Michael C. Pfrunder ◽  
Julia P. Sarju ◽  
Abigail Z. Perry ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Halogen Bond ◽  
Three Dimensional ◽  
Halogen Bonding ◽  
Supramolecular Interactions ◽  
Ambient Conditions ◽  
Supramolecular Architectures ◽  
Crystallisation Behaviour ◽  
Π Stacking

The co-crystallisation behaviour of three symmetrical dipyridylacetylacetone ligands (1,3-di(2-pyridyl)-1,3-propanedione (o-bppdH), 1,3-di(3-pyridyl)-1,3-propanedione (m-bppdH), and 1,3-di(4-pyridyl)-1,3-propanedione (p-bppdH)), with the linear halogen-bond donor 1,4-diiodotetrafluorobenzene (1,4-DITFB) has been investigated. The reaction of these components under ambient conditions in a 1 : 1 stoichiometry produced four halogen-bonded assemblies ([o-bppdH·1,4-DITFB, [m-bppdH·1,4-DITFB], [2(m-bppdH)·1,4-DITFB], and [p-bppdH·1,4-DITFB]). The combination of multiple supramolecular interactions including halogen bonding, hydrogen bonding, and π-stacking produces a range of supramolecular architectures, including one-, two-, and three-dimensional motifs. The crystal structure of m-bppdH is also reported.

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