Single Crystal X-Ray Structural Determination: A Powerful Technique for Natural Products Research and Drug Discovery

2012 ◽  
Vol 545 ◽  
pp. 3-15
Author(s):  
Hoong Kun Fun ◽  
Suchada Chantrapromma ◽  
Nawong Boonnak
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
Single Crystal ◽  
Natural Product ◽  
Structure Determination ◽  
Three Dimensional ◽  
X Ray ◽  
Powerful Technique ◽  
Determination Of Absolute Configuration

Drug discovery from natural products resources have been extensively studied. The most important step in the discovery process is the identification of compounds with interesting biological activity. Single crystal X-ray structure determination is a powerful technique for natural products research and drug discovery in which the detailed three-dimensional structures that emerge can be co-related to the activities of these structures. This article shall present (i) co-crystal structures, (ii) determination of absolute configuration and (iii) the ability to distinguish between whether a natural product compound is a natural product or a natural product artifact. All these three properties are unique to the technique of single crystal X-ray structure determination.

Studies of Australian soft corals. XXXII. The structure determination of degraded xenicin-type diterpenes from several Efflatounaria species

1983 ◽  
Vol 36 (11) ◽  
pp. 2279 ◽  
Author(s):  
BF Bowden ◽  
JC Coll ◽  
VA Patrick ◽  
DM Tapiolas
Keyword(s):  
Single Crystal ◽  
Chemical Transformation ◽  
Structure Determination ◽  
High Field ◽  
Soft Corals ◽  
X Ray ◽  
The Third

Three new diterpenes have been isolated from soft corals of the genus Efflatounaria (Coelenterata, Octocorallia, Alcyonacea, Xeniidae). The structure of the first compound (4) was elucidated on the basis of high-field 1H n.m.r. spectroscopy while that of the second metabolite (5) was determined by single-crystal X-ray analysis. The third diterpene (6) was structurally related to (5), and its structure was confirmed by chemical transformation. All three diterpenes can be derived from xenicin-type precursors, by cleavage and recyclization.

Structure determination of a partially ordered layered silicate material with an NMR crystallography approach

2017 ◽  
Vol 73 (3) ◽  
pp. 184-190 ◽  
Author(s):  
Darren Henry Brouwer ◽  
Sylvian Cadars ◽  
Kathryn Hotke ◽  
Jared Van Huizen ◽  
Nicholas Van Huizen
Keyword(s):  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Three Dimensional ◽  
Layered Silicate ◽  
Silicate Layer ◽  
Silicate Material ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nmr Crystallography

Structure determination of layered materials can present challenges for conventional diffraction methods due to the fact that such materials often lack full three-dimensional periodicity since adjacent layers may not stack in an orderly and regular fashion. In such cases, NMR crystallography strategies involving a combination of solid-state NMR spectroscopy, powder X-ray diffraction, and computational chemistry methods can often reveal structural details that cannot be acquired from diffraction alone. We present here the structure determination of a surfactant-templated layered silicate material that lacks full three-dimensional crystallinity using such an NMR crystallography approach. Through a combination of powder X-ray diffraction and advanced 29Si solid-state NMR spectroscopy, it is revealed that the structure of the silicate layer of this layered silicate material templated with cetyltrimethylammonium surfactant cations is isostructural with the silicate layer of a previously reported material referred to as ilerite, octosilicate, or RUB-18. High-field 1H NMR spectroscopy reveals differences between the materials in terms of the ordering of silanol groups on the surfaces of the layers, as well as the contents of the inter-layer space.

Acid-catalyzed cyclization of 3,3',4,4'-tetrahydro-1,1'-binaphthyl and single-crystal x-ray structure determination of a polycyclic stable ozonide

1984 ◽  
Vol 49 (6) ◽  
pp. 1030-1033 ◽  
Author(s):  
Thomas K. Dobbs ◽  
Arnold R. Taylor ◽  
Julie A. Barnes ◽  
Belma D. Iscimenler ◽  
Elizabeth M. Holt ◽  
...  
Keyword(s):  
Single Crystal ◽  
Structure Determination ◽  
X Ray ◽  
Acid Catalyzed

Revision of the Li–Si Phase Diagram: Discovery and Single-Crystal X-ray Structure Determination of the High-Temperature Phase Li4.11Si

2013 ◽  
Vol 25 (22) ◽  
pp. 4623-4632 ◽  
Author(s):  
Michael Zeilinger ◽  
Iryna M. Kurylyshyn ◽  
Ulrich Häussermann ◽  
Thomas F. Fässler
Keyword(s):  
Phase Diagram ◽  
High Temperature ◽  
Single Crystal ◽  
Structure Determination ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
X Ray

ChemInform Abstract: Single-Crystal X-Ray Structure Determination of Neptunium Tetrachloride.

ChemInform ◽  
2010 ◽  
Vol 26 (18) ◽  
pp. no-no
Author(s):  
M.-R. SPIRLET ◽  
X. JEMINE ◽  
J. GOFFART
Keyword(s):  
Single Crystal ◽  
Structure Determination ◽  
X Ray

Kristallzucht und Strukturaufklärung von K2[Pt(CN)4Cl2], K2[Pt(CN)4Br2], K2[Pt(CN)4I2] und K2[Pt(CN)4Cl2] · 2H2O/ Crystal Growth and Crystal Structure Determination of K2[Pt(CN)4Cl2], K2[Pt(CN)4Br2], K2[Pt(CN)4I2] and K2[Pt(CN)4]Cl2] · 2H2O

2004 ◽  
Vol 59 (5) ◽  
pp. 567-572 ◽  
Author(s):  
Claus Mühle ◽  
Andrey Karpov ◽  
Jürgen Nuss ◽  
Martin Jansen
Keyword(s):  
Crystal Structure ◽  
Infrared Spectroscopy ◽  
Crystal Growth ◽  
Single Crystal ◽  
Structure Determination ◽  
Spectroscopy Data ◽  
Crystal Data ◽  
X Ray ◽  
Raman And Infrared Spectroscopy

Abstract Crystals of K2Pt(CN)4Br2, K2Pt(CN)4I2 and K2Pt(CN)4Cl2 ·2H2O were grown, and their crystal structures have been determined from single crystal data. The structure of K2Pt(CN)4Cl2 has been determined and refined from X-ray powder data. All compounds crystallize monoclinicly (P21/c; Z = 2), and K2Pt(CN)4X2 with X = Cl, Br, I are isostructural. K2Pt(CN)4Cl2: a = 708.48(2); b = 903.28(3); c = 853.13(3) pm; β = 106.370(2)°; Rp = 0.064 (N(hkl) = 423). K2Pt(CN)4Br2: a = 716.0(1); b = 899.1(1); c = 867.9(1) pm; β = 106.85(1)°; R(F)N′ = 0.026 (N’(hkl) = 3757). K2Pt(CN)4I2: a = 724.8(1); b = 914.5(1); c = 892.1(1) pm; β = 107.56(1)°; R(F)N′ = 0.025 (N’(hkl) = 2197). K2Pt(CN)4Cl2 ·2H2O: a = 763.76(4); b = 1143.05(6); c = 789.06(4) pm; β = 105.18(1)°; R(F)N′ = 0.021 (N’(hkl) = 2281). Raman and infrared spectroscopy data are reported.

Crystal structure determination of Ag2Ga by single crystal X-ray diffraction

1998 ◽  
Vol 213 (12) ◽  
Author(s):  
A. E. Gunnæs ◽  
A. Olsen ◽  
P. T. Zagierski ◽  
B. Klewe ◽  
O. B. Karlsen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
X Ray Diffraction ◽  
X Ray

AbstractThe crystal structure of

scholarly journals NovelFeIIandCoIIComplexes of Natural Product Tryptanthrin: Synthesis and Binding with G-Quadruplex DNA

2016 ◽  
Vol 2016 ◽  
pp. 1-7 ◽  
Author(s):  
Yi-ning Zhong ◽  
Yan Zhang ◽  
Yun-qiong Gu ◽  
Shi-yun Wu ◽  
Wen-ying Shen ◽  
...  
Keyword(s):  
Natural Products ◽  
Ligand Binding ◽  
Single Crystal ◽  
Natural Product ◽  
Significant Interaction ◽  
Rational Design ◽  
X Ray Diffraction ◽  
Quadruplex Dna ◽  
X Ray ◽  
G Quadruplex

Tryptanthrin is one of the most important members of indoloquinoline alkaloids. We obtained this alkaloid fromIsatis. Two novelFeIIandCoIIcomplexes of tryptanthrin were first synthesized. Single-crystal X-ray diffraction analyses show that these complexes display distorted four-coordinated tetrahedron geometry via two heterocyclic nitrogen and oxygen atoms from tryptanthrin ligand. Binding with G-quadruplex DNA properties revealed that both complexes were found to exhibit significant interaction with G-quadruplex DNA. This study may potentially serve as the basis of future rational design of metal-based drugs from natural products that target the G-quadruplex DNA.

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