Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering

2011 ◽  
Vol 11 (2) ◽  
pp. 616-623 ◽  
Author(s):  
Venkatesha R. Hathwar ◽  
Tejender S. Thakur ◽  
Tayur N. Guru Row ◽  
Gautam R. Desiraju
Keyword(s):  
Charge Density ◽  
Crystal Engineering ◽  
Supramolecular Synthons

scholarly journals Charge density studies on 1:1 co-crystals of ethenzamide and saccharin

2014 ◽  
Vol 70 (a1) ◽  
pp. C964-C964
Author(s):  
Lucy Mapp ◽  
Mateusz Pitak ◽  
Simon Coles ◽  
Srinivasulu Aitipamula
Keyword(s):  
Hydrogen Bonds ◽  
Charge Density ◽  
Crystal Engineering ◽  
Chemical Properties ◽  
Secondary Level ◽  
Crystal Form ◽  
Monoclinic Space Group ◽  
Stoichiometric Ratio ◽  
Distribution Analysis ◽  
Space Group

The study of multi-component crystals, as well as the phenomenon of polymorphism, both have relevance to crystal engineering. Obtaining a specific polymorph is crucial as different polymorphs usually exhibit different physical and chemical properties and often the origin of this behaviour is unknown. This is especially important in the pharmaceutical industry. Herein, we present results of comparative studies of an analgesic drug, ethenzamide and its co-crystals with saccharin. The co-crystalisation of ethenzamide (2-ethoxybenzamide, EA) with saccharin (1,1-dioxo-,1,2-benzothiazol-3-one, SAC) with a 1:1 stoichiometric ratio resulted in two polymorphic forms of the co-crystal. Form I crystallises in the triclinic P-1 space group, whereas form II crystallises in monoclinic space group P21/n. Previous crystal structure analyses on forms I and II revealed that in both polymorphs the primary carboxy-amide-imide heterosynthon is the same, however the secondary level of interactions which extends the hydrogen bond network is different. Form I consists of extended linear tapes via N-H···O hydrogen bonds, whereas form II is composed of stacks of tetrameric motifs including N-H···O hydrogen bonds and C-H···O interactions. These two forms of EA-SAC can be classified as synthon polymorphs at a secondary level of hydrogen bonding [1]. In our approach an accurate, high resolution charge density distribution analysis has been carried out to obtain greater insight into the electronic structures of both types of the EA-SAC co-crystals and relate differences in electronic distribution with their polymorphic behaviour. To describe the nature and role of inter and intra-molecular interactions in a quantitative manner, the Hansen-Coppens formalism [2] and Bader's AIM theory [3] approach have been applied.

scholarly journals Two-dimensional crystal engineering using halogen and hydrogen bonds: towards structural landscapes

2017 ◽  
Vol 8 (5) ◽  
pp. 3759-3769 ◽  
Author(s):  
Arijit Mukherjee ◽  
Joan Teyssandier ◽  
Gunther Hennrich ◽  
Steven De Feyter ◽  
Kunal S. Mali
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Two Dimensional ◽  
Supramolecular Synthons ◽  
Solid Interface ◽  
Dimensional Crystal

We apply the concepts of supramolecular synthons and structural landscapes to 2D crystallization at the solution–solid interface.

Supramolecular Synthons in Crystal Engineering. 3. Solid State Architecture and Synthon Robustness in Some 2,3-Dicyano-5,6-dichloro-1,4-dialkoxybenzenes1

1996 ◽  
Vol 118 (17) ◽  
pp. 4085-4089 ◽  
Author(s):  
D. Shekhar Reddy ◽  
Yuri E. Ovchinnikov ◽  
Oleg V. Shishkin ◽  
Yuri T. Struchkov ◽  
Gautam R. Desiraju
Keyword(s):  
Solid State ◽  
Crystal Engineering ◽  
Supramolecular Synthons

Supramolecular synthons in crystal engineering. Structure simplification, synthon robustness and supramolecular retrosynthesis

1996 ◽  
pp. 401 ◽  
Author(s):  
Venkat R. Thalladi ◽  
B. Satish Goud ◽  
Vanessa J. Hoy ◽  
Frank H. Allen ◽  
Judith A. K. Howard ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Supramolecular Synthons ◽  
Engineering Structure ◽  
Structure Simplification

The azide anion as a building block in crystal engineering from a charge density point of view

CrystEngComm ◽  
2011 ◽  
Vol 13 (8) ◽  
pp. 2930 ◽  
Author(s):  
Ivan S. Bushmarinov ◽  
Orudzh G. Nabiev ◽  
Remir G. Kostyanovsky ◽  
Mikhail Yu. Antipin ◽  
Konstantin A. Lyssenko
Keyword(s):  
Charge Density ◽  
Crystal Engineering ◽  
Building Block ◽  
Point Of View ◽  
Density Point ◽  
Azide Anion ◽  
A Charge
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