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

2021 ◽  
Author(s):  
Tomasz Pawlak ◽  
Isaac Sudgen ◽  
Grzegorz Bujacz ◽  
Dinu Iuga ◽  
Steven P. Brown ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Structure Prediction ◽  
Prediction Methods ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Crystal Structure Analysis of the First Discovered Stability-Enhanced Solid State of Tenofovir Disoproxil Free Base Using Single Crystal X-ray Diffraction

Molecules ◽  
2017 ◽  
Vol 22 (7) ◽  
pp. 1182 ◽  
Author(s):  
Ji-Hun An ◽  
Alice Kiyonga ◽  
Woojin Yoon ◽  
Hyung Ryu ◽  
Jae-Sun Kim ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Single Crystal ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Free Base ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

2020 ◽  
Author(s):  
Renny Mathew ◽  
Karolina A. Uchman ◽  
Lydia Gkoura ◽  
Chris J. Pickard ◽  
Maria Baias
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Solid State Nmr ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals A combined single crystal neutron/X-ray diffraction and solid-state nuclear magnetic resonance study of the hybrid perovskites CH3NH3PbX3 (X = I, Br and Cl)

2015 ◽  
Vol 3 (17) ◽  
pp. 9298-9307 ◽  
Author(s):  
Tom Baikie ◽  
Nathan S. Barrow ◽  
Yanan Fang ◽  
Philip J. Keenan ◽  
Peter R. Slater ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Variable Temperature ◽  
Neutron Diffraction Study ◽  
Nuclear Magnetic Resonance Study ◽  
X Ray Diffraction ◽  
Magnetic Resonance Study ◽  
X Ray

This article describes a variable temperature solid-state NMR and single crystal X-ray/neutron diffraction study of the hybrid perovskites (CH3NH3)PbX3 (X = I, Br and Cl).

Structural variation in ethylenediamine and -diphosphine adducts of (2,6-Me2C6H3S)2Pb: a single crystal X-ray diffraction and 207Pb solid-state NMR spectroscopy study

2013 ◽  
Vol 42 (26) ◽  
pp. 9533 ◽  
Author(s):  
Aaron J. Rossini ◽  
Alan W. Macgregor ◽  
Anita S. Smith ◽  
Gabriele Schatte ◽  
Robert W. Schurko ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Structural Variation ◽  
Spectroscopy Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

ChemInform Abstract: Hydrogen Bonding and the Structure of Substituted Quinoxalines: Solid- State NMR and Single-Crystal X-Ray Diffraction Studies.

ChemInform ◽  
2010 ◽  
Vol 24 (25) ◽  
pp. no-no
Author(s):  
K. WOZNIAK ◽  
T. M. KRYGOWSKI ◽  
E. GRECH ◽  
W. KOLODZIEJSKI ◽  
J. KLINOWSKI
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray

Influence of fluorine side-group substitution on the crystal structure formation of benzene-1,3,5-trisamides

CrystEngComm ◽  
2014 ◽  
Vol 16 (39) ◽  
pp. 9273-9283 ◽  
Author(s):  
Christoph Zehe ◽  
Marko Schmidt ◽  
Renée Siegel ◽  
Klaus Kreger ◽  
Venita Daebel ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Formation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Side Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Structure Formation

The crystal structure of 1,3,5-tris(2-fluoro-2-methylpropionylamino)benzene was solved by combining powder X-ray diffraction, solid-state NMR spectroscopy and quantum chemical calculations.

Synthesis of Triferrocenylbenzenes by Tantalum(V)-Catalyzed Cyclotrimerization of Ethynylferrocene. The Crystal Structure of 1,3,5-Triferrocenylbenzene

1997 ◽  
Vol 62 (10) ◽  
pp. 1577-1584 ◽  
Author(s):  
Petr Štěpnička ◽  
Ivana Císařová ◽  
Jan Sedláček ◽  
Jiří Vohlídal ◽  
Miroslav Polášek
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Single Crystal ◽  
High Yield ◽  
Isomer Mixture ◽  
State Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Yield Formation

Exclusive, high-yield formation of the cyclotrimers of ethynylferrocene (1) was observed when TaCl5 in benzene was employed as catalyst. Analysis of the resulting isomer mixture by means of HPLC and 1H NMR revealed the presence of 1,3,5-triferrocenylbenzene (sym-2) and 1,2,4-triferrocenylbenzene (asym-2) in the ratio of 4 : 6. A small amount of pure sym-2 isomer was isolated, and its solid-state structure was established by single-crystal X-ray diffraction. The molecules of sym-2 possess a distorted up-up-down arrangement of the ferrocenyl groups attached to the benzene ring.

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