The role of water in the formation of crystal structures: a case study of valnemulin hydrochloride

CrystEngComm ◽  
2021 ◽  
Vol 23 (1) ◽  
pp. 47-55
Author(s):  
Shuyu Li ◽  
Ting Wang ◽  
Xin Huang ◽  
Lina Zhou ◽  
Mingyu Chen ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Crystalline State ◽  
Water Molecules ◽  
Valnemulin Hydrochloride

Water molecules play a key role in the formation of crystalline state valnemulin hydrochloride.

Role of hydrogen bonds in molecular packing of photoreactive crystals: templating photodimerization of protonated stilbazoles in crystalline state with a combination of water molecules and chloride ions

2014 ◽  
Vol 13 (11) ◽  
pp. 1509-1520 ◽  
Author(s):  
Barnali Mondal ◽  
Tingting Zhang ◽  
Rajeev Prabhakar ◽  
Burjor Captain ◽  
V. Ramamurthy
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Crystalline State ◽  
Chloride Ions ◽  
Molecular Packing ◽  
Water Molecules

A combination of water molecules and chloride ions pre-orient protonated stilbazole molecules towards photodimerization the solid state.

scholarly journals Structured Waters Mediate Small Molecule Binding to G-Quadruplex Nucleic Acids

2021 ◽  
Vol 15 (1) ◽  
pp. 7
Author(s):  
Stephen Neidle
Keyword(s):  
Crystal Structures ◽  
Small Molecule ◽  
Drug Targets ◽  
Bound Water ◽  
Water Molecules ◽  
Telomeric Dna ◽  
Naphthalene Diimide ◽  
In Silico Studies ◽  
G Quadruplex

The role of G-quadruplexes in human cancers is increasingly well-defined. Accordingly, G-quadruplexes can be suitable drug targets and many small molecules have been identified to date as G-quadruplex binders, some using computer-based design methods and co-crystal structures. The role of bound water molecules in the crystal structures of G-quadruplex-small molecule complexes has been analyzed in this study, focusing on the water arrangements in several G-quadruplex ligand complexes. One is the complex between the tetrasubstituted naphthalene diimide compound MM41 and a human intramolecular telomeric DNA G-quadruplex, and the others are in substituted acridine bimolecular G-quadruplex complexes. Bridging water molecules form most of the hydrogen-bond contacts between ligands and DNA in the parallel G-quadruplex structures examined here. Clusters of structured water molecules play essential roles in mediating between ligand side chain groups/chromophore core and G-quadruplex. These clusters tend to be conserved between complex and native G-quadruplex structures, suggesting that they more generally serve as platforms for ligand binding, and should be taken into account in docking and in silico studies.

Di- bis Pentahydrate von fünf Alkylendiaminen. Eine Fallstudie zu ein- und zweidimensionalen Wasserpolymeren in Festkörpern/Di- to Pentahydrates of Five Alkylenediamines. A Case Study of One- and Two-Dimensional Water Polymers in Solids

1999 ◽  
Vol 54 (1) ◽  
pp. 103-108 ◽  
Author(s):  
Stephanie Janeda ◽  
Dietrich Mootz
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Unit Cell ◽  
Water Molecules ◽  
Two Dimensional ◽  
Group I ◽  
Low Dimensional

The crystal structures of five low-melting hydrates of n-alkane-α,ω-diamines, H2N(CH2)nNH2 · x H2O, for short Cn · x W, have been determined. As a common feature, the water molecules are mutually linked by hydrogen bonds O-H· · ·O to form low-dimensional polymers. These are a meandering chain in C2 · 2 W (space group I 2/a, Z = 4 formula units per unit cell), a zig zag chain in C6 · 2 W (P 21/c, Z = 2), a ribbon of consecutively condensed five-membered rings in C3 · 3 W (P 21/c, Z = 4) and a layer of condensed and spiro-linked rings of varying size each in C7 · 3 W (P 1̄, Z = 4) and C4 · 5 W (C 2/c, Z = 4). Further hydrogen bonding, between the water polymers and the bifunctional amine molecules, leads to overall connectivities which are three-dimensional in each structure.

Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns

1996 ◽  
Vol 52 (1) ◽  
pp. 194-200 ◽  
Author(s):  
Zs. Böcskei ◽  
K. Simon ◽  
V. Németh ◽  
B. Ágai ◽  
L. Tőke
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Unit Cell ◽  
Water Molecules ◽  
Molecular Compound ◽  
Chlorine Substitution ◽  
Phenyl Rings

The structures of three members of a homologous family of diphenylamine-containing crowns, 2-chloro-6,7,9,10-tetrahydro-16H-dibenzo[b,k][1,4,7,10]monoazatrioxacyclododecine (NAI), 2-chloro-6,7,9,10,12,13-hexahydro-19H-dibenzo[b,n][1,4,7,10,13]monoazatetraoxacyclopentadecine (NAII), 2-chloro-6,7,9,10,12,13,15,16-octahydro-22H-dibenzo[b,q][1,4,7,10,13,16]monoazapentaoxacyclooctadecine] (NAIII), are reported, compared and trends are established. The largest crown (an 18-crown-6-type) presents an ability to form a molecular compound with water molecules spontaneously. The propeller-like conformational behaviour of the two phenyl rings leads to the presence of two chiral conformers in the unit cell of the crystals. Additionally, due to the conformationally non-equivalent role of the two phenyl rings, the chlorine substitution leads to two further species, resulting in four different conformers in each crystal structure. The presence of so many species in one crystal generates an interesting type of disorder in two of the three cases.

The role of multiplicity in a cult: A case study

1987 ◽  
Author(s):  
William A. Worrall ◽  
Ann W. Stockman

Endangered Butterflies and their Non-Native Host Plants: Examining Shifting Values of Belonging in Restoration

2019 ◽  
Vol 3 (1) ◽  
pp. 1-9
Author(s):  
Robert M. Anderson ◽  
Amy M. Lambert
Keyword(s):  
Ecological Restoration ◽  
Native Species ◽  
Puget Sound ◽  
A Value ◽  
The Social ◽  
Remote Island ◽  
Scientific Truth ◽  
Native Host

The island marble butterfly (Euchloe ausonides insulanus), thought to be extinct throughout the 20th century until re-discovered on a single remote island in Puget Sound in 1998, has become the focus of a concerted protection effort to prevent its extinction. However, efforts to “restore” island marble habitat conflict with efforts to “restore” the prairie ecosystem where it lives, because of the butterfly’s use of a non-native “weedy” host plant. Through a case study of the island marble project, we examine the practice of ecological restoration as the enactment of particular norms that define which species are understood to belong in the place being restored. We contextualize this case study within ongoing debates over the value of “native” species, indicative of deep-seated uncertainties and anxieties about the role of human intervention to alter or manage landscapes and ecosystems, in the time commonly described as the “Anthropocene.” We interpret the question of “what plants and animals belong in a particular place?” as not a question of scientific truth, but a value-laden construct of environmental management in practice, and we argue for deeper reflexivity on the part of environmental scientists and managers about the social values that inform ecological restoration.

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