4.3 Article

A toolbox for improving the workflow of NMR crystallography

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM)

Tomasz Pawlak et al.

Summary: This work presents the X-ray diffraction crystal structure and spectral properties of a new, room-temperature polymorph of teriflunomide for the first time, along with insights into the thermal transitions and torsional angle differences between the low-temperature and room-temperature structures. The study demonstrates the combination of experiments, such as DSC, X-ray diffraction, and MAS NMR, with DFT calculations to probe and understand the solid-state landscape, particularly the role of dynamics, in pharmaceutical molecules.

CRYSTAL GROWTH & DESIGN (2021)

Article Multidisciplinary Sciences

Structure determination of an amorphous drug through large-scale NMR predictions

Manuel Cordova et al.

Summary: By combining dynamic nuclear polarization-enhanced solid-state NMR experiments with predicted shifts for MD simulations of large systems, the researchers successfully determined the atomic-level structure of the hydrated amorphous drug AZD5718.

NATURE COMMUNICATIONS (2021)

Article Chemistry, Multidisciplinary

Taming the dynamics in a pharmaceutical by cocrystallization: investigating the impact of the coformer by solid-state NMR

Patrick M. J. Szell et al.

Summary: The study revealed that the dynamics in the crystalline form of efavirenz are significant, whereas the dynamics in its cocrystals with l-proline are constrained, with the cyclopropyl group being the most constrained due to a more favorable crystal packing in the cocrystals.

CRYSTENGCOMM (2021)

Article Chemistry, Multidisciplinary

Accurate location of hydrogen atoms in hydrogen bonds of tizoxanide from the combination of experimental and theoretical models

Ana L. Reviglio et al.

Summary: In this study, a combination of experimental ssNMR data and theoretical procedures was used to investigate the position of hydrogen atoms in hydrogen bonds of crystalline organic molecular compounds. Two different theoretical models were applied to TIZ molecular crystal, providing insights into the impact of intermolecular hydrogen bonds on the position of hydrogen atoms. The results showed excellent agreement between experimental and calculated chemical shifts, leading to a conclusion on the N-10-H-10 bond distance in the range of (1.00 +/- 0.02) angstrom.

RSC ADVANCES (2021)

Review Multidisciplinary Sciences

Solid-state NMR spectroscopy

Bernd Reif et al.

Summary: Solid-state nuclear magnetic resonance (NMR) spectroscopy is an atomic-level method to determine the chemical structure, 3D structure, and dynamics of solids and semi-solids, with most high-resolution solid-state NMR spectra measured under magic-angle spinning (MAS). Common experiments and data analysis approaches in solid-state NMR are summarized, highlighting applications in biology, chemistry, and materials sciences.

NATURE REVIEWS METHODS PRIMERS (2021)

Article Chemistry, Physical

Quantum ESPRESSO toward the exascale

Paolo Giannozzi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Review Chemistry, Physical

NMR crystallography of molecular organics

Paul Hodgkinson

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2020)

Article Chemistry, Physical

Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography

Sean T. Holmes et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Multidisciplinary

A curious case of dynamic disorder in pyrrolidine rings elucidated by NMR crystallography

Patrick M. J. Szell et al.

CHEMICAL COMMUNICATIONS (2020)

Article Chemistry, Multidisciplinary

Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts

Cory M. Widdifield et al.

CHEMICAL SCIENCE (2020)

Article Chemistry, Multidisciplinary

An NMR crystallography investigation of furosemide

Miri Zilka et al.

MAGNETIC RESONANCE IN CHEMISTRY (2019)

Article Multidisciplinary Sciences

Halogen bonding as a supramolecular dynamics catalyst

Patrick M. J. Szell et al.

NATURE COMMUNICATIONS (2019)

Article Chemistry, Multidisciplinary

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

Albert Hofstetter et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Chemistry, Multidisciplinary

Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography

Benjamin L. Dale et al.

MAGNETIC RESONANCE IN CHEMISTRY (2019)

Article Chemistry, Physical

A Bayesian approach to NMR crystal structure determination

Edgar A. Engel et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Multidisciplinary

Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of beta-Piroxicam

Andrew S. Tatton et al.

CRYSTAL GROWTH & DESIGN (2018)

Review Chemistry, Multidisciplinary

DNP-enhanced solid-state NMR spectroscopy of active pharmaceutical ingredients

Li Zhao et al.

MAGNETIC RESONANCE IN CHEMISTRY (2018)

Article Chemistry, Physical

Perspective: Current advances in solid-state NMR spectroscopy

Sharon E. Ashbrook et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Multidisciplinary Sciences

Chemical shifts in molecular solids by machine learning

Federico M. Paruzzo et al.

NATURE COMMUNICATIONS (2018)

Review Chemistry, Physical

Exploiting NMR spectroscopy for the study of disorder in solids

Robert F. Moran et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2017)

Article Chemistry, Physical

Visualising crystal packing interactions in solid-state NMR: Concepts and applications

Miri Zilka et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

Abhishek Kumar et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Multidisciplinary

Positional Variance in NMR Crystallography

Albert Hofstetter et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Review Pharmacology & Pharmacy

Pharmaceutical aspects of salt and cocrystal forms of APIs and characterization challenges

Paolo Cerreia Vioglio et al.

ADVANCED DRUG DELIVERY REVIEWS (2017)

Review Pharmacology & Pharmacy

Pharmaceutical cocrystals, salts and polymorphs: Advanced characterization techniques

Edyta Pindelska et al.

ADVANCED DRUG DELIVERY REVIEWS (2017)

Review Chemistry, Multidisciplinary

Predicting Molecular Crystal Properties from First Principles: Finite Temperature Thermochemistry to NMR Crystallography

Gregory J. O. Beran et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

Article Chemistry, Multidisciplinary

Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography

Sharon E. Ashbrook et al.

CHEMICAL COMMUNICATIONS (2016)

Article Chemistry, Multidisciplinary

Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics

Cory M. Widdifield et al.

CHEMICAL COMMUNICATIONS (2016)

Article Chemistry, Physical

6-Aminopenicillanic acid revisited: A combined solid state NMR and in silico refinement

Daniel Lima Marques de Aguiar et al.

CHEMICAL PHYSICS LETTERS (2016)

Article Chemistry, Multidisciplinary

Natural Abundance 15N and 13C Solid-State NMR Chemical Shifts: High Sensitivity Probes of the Halogen Bond Geometry

Paolo Cerreia Vioglio et al.

CHEMISTRY-A EUROPEAN JOURNAL (2016)

Article Chemistry, Physical

Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

Joshua D. Hartman et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

Simone Sturniolo et al.

SOLID STATE NUCLEAR MAGNETIC RESONANCE (2016)

Article Chemistry, Multidisciplinary

The Cambridge Structural Database

Colin R. Groom et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Chemistry, Multidisciplinary

Interplay of Noncovalent Interactions in Ribbon-like Guanosine Self-Assembly: An NMR Crystallography Study

G. N. Manjunatha Reddy et al.

CRYSTAL GROWTH & DESIGN (2015)

Article Medicine, Research & Experimental

Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR

Arthur C. Pinon et al.

MOLECULAR PHARMACEUTICS (2015)

Article Medicine, Research & Experimental

Navigating the Waters of Unconventional Crystalline Hydrates

Doris E. Braun et al.

MOLECULAR PHARMACEUTICS (2015)

Article Chemistry, Physical

An NMR crystallography study of the hemihydrate of 2′, 3′-O-isopropylidineguanosine

G. N. Manjunatha Reddy et al.

SOLID STATE NUCLEAR MAGNETIC RESONANCE (2015)

Article Chemistry, Multidisciplinary

Implementation of a Graphical User Interface for the Virtual Multifrequency Spectrometer: The VMS-Draw Tool

Daniele Licari et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)

Article Chemistry, Multidisciplinary

23Na magic-angle spinning and double-rotation NMR study of solid forms of sodium valproate

Nuiok M. Dicaire et al.

CANADIAN JOURNAL OF CHEMISTRY (2014)

Article Chemistry, Multidisciplinary

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

Jacco van de Streek et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2014)

Article Chemistry, Multidisciplinary

NMR crystallography: the use of dipolar interactions in polymorph and co-crystal investigation

Michele R. Chierotti et al.

CRYSTENGCOMM (2013)

Article Chemistry, Multidisciplinary

De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

Maria Baias et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Medicine, Research & Experimental

Probing Hydrogen Bonding in Cocrystals and Amorphous Dispersions Using 14N-1H HMQC Solid-State NMR

Andrew S. Tatton et al.

MOLECULAR PHARMACEUTICS (2013)

Article Chemistry, Medicinal

Sodium-23 solid-state nuclear magnetic resonance of commercial sodium naproxen and its solvates

Kevin M. N. Burgess et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2012)

Article Chemistry, Multidisciplinary

Dynamic Nuclear Polarization NMR Spectroscopy of Microcrystalline Solids

Aaron J. Rossini et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Physical

Applications of high-resolution 1H solid-state NMR

Steven P. Brown

SOLID STATE NUCLEAR MAGNETIC RESONANCE (2012)

Article Chemistry, Physical

Dynamics by Solid-State NMR: Detailed Study of Ibuprofen Na Salt and Comparison with Ibuprofen

Elisa Carignani et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids

Thibault Charpentier

SOLID STATE NUCLEAR MAGNETIC RESONANCE (2011)

Article Chemistry, Multidisciplinary

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

Jacco van de Streek et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2010)

Article Crystallography

Isonicotinonitrile-benzoic acid (1/1)

Li-Jing Cui et al.

ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE (2010)

Editorial Material Chemistry, Medicinal

Evolution of solid-state NMR in pharmaceutical analysis

Frederick G. Vogt

FUTURE MEDICINAL CHEMISTRY (2010)

Article Chemistry, Medicinal

Solid-State Characterization of Amorphous and Mesomorphous Calcium Ketoprofen

Faraj Atassi et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2010)

Article Chemistry, Multidisciplinary

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy

Elodie Salager et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

Computation and NMR crystallography of terbutaline sulfate

Robin K. Harris et al.

MAGNETIC RESONANCE IN CHEMISTRY (2010)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Chemistry, Physical

Powder NMR crystallography of thymol

Elodie Salager et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Spectroscopy

Solid‐State NMR Studies of Pharmaceutical Systems

Marco Geppi et al.

APPLIED SPECTROSCOPY REVIEWS (2008)

Article Chemistry, Multidisciplinary

Chemical shift computations on a crystallographic basis: some reflections and comments

Robin K. Harris et al.

MAGNETIC RESONANCE IN CHEMISTRY (2007)

Article Chemistry, Multidisciplinary

Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations

Chris J. Pickard et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Chemistry, Multidisciplinary

EFG Shield - A program for parsing and summarizing the results of electric field gradient and nuclear magnetic shielding tensor calculations

Samyuktha Adiga et al.

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE (2007)

Article Pharmacology & Pharmacy

Applications of solid-state NMR to pharmaceutical polymorphism and related matters

Robin K. Harris

JOURNAL OF PHARMACY AND PHARMACOLOGY (2007)

Article Chemistry, Physical

NMR crystallography of oxybuprocaine hydrochloride, Modification II

Robin K. Harris et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR

J. Schmidt et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Multidisciplinary

Molecular structure determination in powders by NMR crystallography from proton spin diffusion

Benedicte Elena et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Multidisciplinary

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide

RK Harris et al.

MAGNETIC RESONANCE IN CHEMISTRY (2006)

Review Chemistry, Analytical

NMR studies of organic polymorphs & solvates

RK Harris

ANALYST (2006)

Article Chemistry, Inorganic & Nuclear

NMR crystallography: the use of chemical shifts

RK Harris

SOLID STATE SCIENCES (2004)

Article Chemistry, Inorganic & Nuclear

NMR crystallography: crystallochemical formula and space group selection

F Taulelle

SOLID STATE SCIENCES (2004)

Review Chemistry, Medicinal

Solid-state nuclear magnetic resonance spectroscopy - Pharmaceutical applications

PA Tishmack et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2003)

Article Materials Science, Multidisciplinary

All-electron magnetic response with pseudopotentials: NMR chemical shifts

CJ Pickard et al.

PHYSICAL REVIEW B (2001)