scholarly journals Predicting crystal structures of organic compounds

2014 ◽  
Vol 43 (7) ◽  
pp. 2098-2111 ◽  
Author(s):  
Sarah L. Price
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Organic Compounds ◽  
Structure Prediction ◽  
Organic Crystal ◽  
Prediction Methods ◽  
Crystal Structure Prediction

Organic Crystal Structure Prediction methods generate the thermodynamically plausible crystal structures of a molecule. There are often many more such structures than experimentally observed polymorphs.

scholarly journals Report on the sixth blind test of organic crystal structure prediction methods

2016 ◽  
Vol 72 (4) ◽  
pp. 439-459 ◽  
Author(s):  
Anthony M. Reilly ◽  
Richard I. Cooper ◽  
Claire S. Adjiman ◽  
Saswata Bhattacharya ◽  
A. Daniel Boese ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Density Functional ◽  
Organic Crystal ◽  
Drug Candidate ◽  
Prediction Methods ◽  
Chloride Salt ◽  
Crystal Structure Prediction ◽  
Blind Test ◽  
Flexible Molecules

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disorderedZ′ = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.

Three new crystal structures in the Na–Pb system: solving structures without additional experimental input

2015 ◽  
Vol 71 (5) ◽  
pp. 542-548 ◽  
Author(s):  
Logan Ward ◽  
Kyle Michel ◽  
Chris Wolverton
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
First Principles ◽  
Structure Prediction ◽  
Experimental Information ◽  
Prediction Methods ◽  
Crystal Structure Prediction ◽  
Space Group ◽  
Prediction Tools ◽  
Structure Solution

The structures of three Na–Pb compounds, γ, δ and δ′, have remained incompletely solved for nearly 60 years. The space group, lattice parameters and positions of the Pb atoms of these three structures have been determined, but the positions of the Na atoms are still unknown. In this work, the First-Principles Assisted Structure Solution (FPASS) method [Meredig & Wolverton (2013).Nat. Mater.12, 123–127] has been used to complete the description of these three structures using only experimental information available from the literature as input. The paper also discusses the relative advantages of constrained crystal structure prediction tools, like FPASS, in comparison to conventional crystal structure prediction methods in reference to their abilities to complete the solution of other unsolved structures.

scholarly journals Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography

2020 ◽  
Vol 76 (3) ◽  
pp. 322-335 ◽  
Author(s):  
Marta K. Dudek ◽  
Piotr Paluch ◽  
Edyta Pindelska
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Determination ◽  
Structure Prediction ◽  
Structural Features ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
Crystal Forms ◽  
Space Groups ◽  
Nmr Crystallography

This work presents the crystal structure determination of two elusive polymorphs of furazidin, an antibacterial agent, employing a combination of crystal structure prediction (CSP) calculations and an NMR crystallography approach. Two previously uncharacterized neat crystal forms, one of which has two symmetry-independent molecules (form I), whereas the other one is a Z′ = 1 polymorph (form II), crystallize in P21/c and P 1 space groups, respectively, and both are built by different conformers, displaying different intermolecular interactions. It is demonstrated that the usage of either CSP or NMR crystallography alone is insufficient to successfully elucidate the above-mentioned crystal structures, especially in the case of the Z′ = 2 polymorph. In addition, cases of serendipitous agreement in terms of 1H or 13C NMR data obtained for the CSP-generated crystal structures different from the ones observed in the laboratory (false-positive matches) are analyzed and described. While for the majority of analyzed crystal structures the obtained agreement with the NMR experiment is indicative of some structural features in common with the experimental structure, the mentioned serendipity observed in exceptional cases points to the necessity of caution when using an NMR crystallography approach in crystal structure determination.

scholarly journals Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (53) ◽  
pp. 33781-33787
Author(s):  
Nursultan E. Sagatov ◽  
Aisulu U. Abuova ◽  
Dinara N. Sagatova ◽  
Pavel N. Gavryushkin ◽  
Fatima U. Abuova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Structure Prediction ◽  
Density Functional ◽  
Pressure Range ◽  
Prediction Methods ◽  
Crystal Structure Prediction ◽  
Functional Theory ◽  
C And N

Based on density functional theory and the crystal structure prediction methods, USPEX and AIRSS, stable intermediate compounds in the Ni–X (X = B, C, and N) systems and their structures were determined in the pressure range of 0–400 GPa.

scholarly journals Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

2017 ◽  
Vol 8 (7) ◽  
pp. 4926-4940 ◽  
Author(s):  
Alexander G. Shtukenberg ◽  
Qiang Zhu ◽  
Damien J. Carter ◽  
Leslie Vogt ◽  
Johannes Hoja ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Structure Prediction ◽  
Prediction Method ◽  
Crystal Structure Prediction ◽  
Free Energies ◽  
Structure Prediction Method

Crystal structures of four new coumarin polymorphs were solved by crystal structure prediction method and their lattice and free energies were calculated by advanced techniques.

Supramolecular Synthons and Crystal Structure Prediction of Organic Compounds

2004 ◽  
Vol 4 (6) ◽  
pp. 1395-1402 ◽  
Author(s):  
Detlef W. M. Hofmann ◽  
Ludmila N. Kuleshova ◽  
Mikhail Yu. Antipin
Keyword(s):  
Crystal Structure ◽  
Organic Compounds ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Supramolecular Synthons
Sign in / Sign up

Export Citation Format

Share Document