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.

[N,N′-Bis(3-aminopropyl)ethylenediamine]disaccharinatozinc(II) monohydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2710-m2711
Author(s):  
Hümeyra Paşaoğlu ◽  
Gökhan Kaştaş ◽  
Okan Z. Yeşilel ◽  
Onur Şahin ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bonds ◽  
Equatorial Plane ◽  
Molecular Packing ◽  
Title Complex ◽  
Water Molecules ◽  
Zinc Cation

In the title complex, [Zn(C7H4NO3S)2(C8H22N4)]·H2O or [Zn(sac)2(paen)]·H2O [sac = saccharinate and paen = N,N′-bis(3-aminopropyl)ethylenediamine], the zinc cation is octahedrally coordinated. The equatorial plane of the octahedron is formed by N atoms of the paen ligand, whereas the axial positions are occupied by the carbonyl O atoms of the two sac ligands. One of the sulfonyl groups of the sac ligands shows disorder and was modelled with two different orientations and site occupancies of 0:38 (1):0.62 (1). The molecular packing is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds between water molecules and neighbouring [Zn(sac)2(paen)] molecules, which form chains running parallel to [010]. The crystal used was an inversion twin.

Tosylate salts of the anticancer drug lapatinib

2013 ◽  
Vol 69 (12) ◽  
pp. 1516-1523 ◽  
Author(s):  
K. Ravikumar ◽  
B. Sridhar ◽  
Jagadeesh Babu Nanubolu ◽  
A. K. S. Bhujanga Rao ◽  
R. Jyothiprasad
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Physicochemical Properties ◽  
Anticancer Drug ◽  
Ring System ◽  
Nonbonded Interactions ◽  
One Dimensional ◽  
Drug Products ◽  
Ring Motif

Two tosylate salts of an anticancer drug lapatinib,viz. a monotosylate [systematic name: ({5-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]furan-2-yl}methyl)[2-(methylsulfonyl)ethyl]azanium 4-methylbenzenesulfonate], C29H27ClFN4O4S+·C7H7O3S−, (I), and a ditosylate [systematic name: 4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-6-]5-({[2-(methylsulfonyl)ethyl]azaniumyl}methyl)furan-2-yl[quinazolin-1-ium bis(4-methylbenzenesulfonate)], C29H28ClFN4O4S2+·2C7H7O3S−, (II), were obtained during crystallization attempts for polymorphism. In both structures, the lapatinib cation is in a distorted U-like conformation and the tosylate anion is clamped between the aniline N atom and methylamine N atom through N—H...O hydrogen bonds, forming anR22(15) ring motif. The 4-anilinoquinazoline ring system is essentially planar in (I), while it is twisted in (II), controlled by an intramolecular C—H...N interaction. In (I), alternating cations and anions are linked by N—H...O hydrogen bonds intoC22(6) chains. These chains are linked by cations in a helical manner. The presence of the additional tosylate anion in (II) results in the formation of one-dimensional tapes of fused hydrogen-bonded rings through N—H...O and C—H...O interactions. These studies augment our understanding of the role of nonbonded interactions in the solid state, which is useful for correlation to the physicochemical properties of drug products.

Hydrogen-bonded molecular capsules: probing the role of water molecules in capsule formation in modified cyclotricatechylene

CrystEngComm ◽  
2017 ◽  
Vol 19 (32) ◽  
pp. 4759-4765 ◽  
Author(s):  
Giri Teja Illa ◽  
Sohan Hazra ◽  
Pardhasaradhi Satha ◽  
Chandra Shekhar Purohit
Keyword(s):  
Solid State ◽  
Water Molecules ◽  
Capsule Formation ◽  
Molecular Capsules ◽  
Pyridine Moiety ◽  
Hydrogen Bonded

Pyridine moiety-appended doubly bridged cyclotricatechylene (CTC(Py)2(OH)2) was synthesized and characterized. Solid state studies show that CTC(Py)2(OH)2 forms a capsular assembly in the presence of water but a polymeric assembly in its absence.

Crystal Structure of Adeninium Trichloromercurate(II),

1975 ◽  
Vol 53 (15) ◽  
pp. 2345-2350 ◽  
Author(s):  
Monique Authier-Martin ◽  
André L. Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Title Compound ◽  
Heavy Atom ◽  
Chloride Ions ◽  
Water Molecules ◽  
Hydrogen Atoms ◽  
Space Group ◽  
Heavy Atom Method

The title compound belongs to space group P21/c with a = 23.99(1), b = 4.245(2), c = 25.98(1) Å, β = 117.58(7)°, and Z = 8. The structure was solved by the heavy-atom method and refined by block-diagonal least squares on 2589 independent observed reflections. All non-hydrogen atoms were refined anisotropically and some of the hydrogen atoms were located but their parameters were not refined. The final values of R and Rw were 0.042 and 0.047, respectively.The two nonequivalent mercury atoms have very similar environments. Two short Hg—Cl bonds (2.34–2.38 Å) at ∼ 165° define a quasi-molecular HgCl2 unit. Overall octahedral coordination is completed with two chloride ions at 2.76–2.84 Å and two chlorine atoms at 3.19–3.26 Å on neighboring HgCl2 quasi-molecules. HgCl6 octahedra share edges to form twofold ribbons in the b direction. This pattern of octahedra is identical with the onereported for β-NH4HgCl3. The cations are pairs of N(1)-protonated adenine molecules linked by two N(10)—H(10)… N(7) hydrogen bonds and stacked in the b direction. Water molecules act as acceptors in moderately strong hydrogen bonds with acidic protons H(1) and H(9) of adeninium ions. Other generally weaker hydrogen bonds exist between the various parts of the structure.

scholarly journals Bis(4-hydroxy-N,N-di-n-propyltryptammonium) fumarate tetrahydrate

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Andrew R. Chadeayne ◽  
Duyen N. K. Pham ◽  
James A. Golen ◽  
David R. Manke
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Dimensional Network

The title compound (systematic name: bis{[2-(4-hydroxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)azanium} but-2-enedioate tetrahydrate), 2C16H25N2O+·C4H2O4 2−·4H2O, has a singly protonated DPT cation, one half of a fumarate dianion (completed by a crystallographic centre of symmetry) and two water molecules of crystallization in the asymmetric unit. A series of N—H...O and O—H...O hydrogen bonds form a three-dimensional network in the solid state.

scholarly journals Inhibition of Interactions Between NDPK-B and NDPK-C in Presence of Graphene Oxide

2021 ◽  
Author(s):  
Andrey Zaznaev ◽  
Isaac Macwan
Keyword(s):  
Heart Failure ◽  
Graphene Oxide ◽  
Hydrogen Bonds ◽  
G Protein ◽  
Center Of Mass ◽  
Water Molecules ◽  
Salt Bridges ◽  
Guanine Nucleotide Binding Protein ◽  
Camp Formation

During a heart failure, higher amount of nucleoside diphosphate kinase (NDPK) enzyme in the sarcolemma membrane inhibits the synthesis of second messenger cyclic adenosine monophosphate (cAMP), which is required for the regulation of the calcium ion balance for normal functioning of the heart. In a dependent pathway, NDPK normally phosphorylates the stimulatory guanosine diphosphate, GDP(s), to a guanosine triphosphate, GTP(s), on the heterotrimeric (α, β and γ subunits) guanine nucleotide binding protein (G protein), resulting in the stimulation of the cAMP formation. In case of a heart failure, an increased quantity of NDPK also reacts with the inhibitory GDP(i), which is converted to a GTP(i), resulting in the inhibition of the cAMP formation. Typically, the βγ dimer of the G protein binds with hexameric NDPK-B/C complex and receives the phosphate at the residue His266 from residue His118 of NDPK-B. It is known that NDPK-C is required for NDPK-B to phosphorylate the G protein. In this work, the interactions between NDPK-B and NDPK-C are quantified in the presence and absence of graphene oxide (GO) as well as those between NDPK-B and GO through stability analysis involving hydrogen bonds, center of mass (COM), root mean square deviation (RMSD), and salt bridges, and energetics analysis involving van der Waals (VDW) and electrostatic energies. Furthermore, the role of water molecules at the interface of NDPK-B and NDPK-C as well as between NDPK-B and GO is investigated to understand the nature of interactions. It is found that the adsorption of NDPK-B on GO triggers a potential conformational change in the structure of NDPK-B, resulting in a diminished interaction with NDPK-C. This is confirmed through a reduced center of mass (COM) distance between NDPK-B and GO (from 40 Å to 30 Å) and an increased COM distance between NDPK-B and NDPK-C (from 50 Å to 60 Å). Furthermore, this is also supported by fewer salt bridges between NDPK-B and NDPK-C, and an increased number of hydrogen bonds formed by the interfacial water molecules. As NDPK-C is crucial to be complexed with NDPK-B for successful interaction of NDPK-B with the G protein, this finding shows that GO can suppress the interactions between NDPK-B/C and G proteins, thereby providing an additional insight into the role of GO in the heart failure mechanism.

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