New organotin(IV)-phosphoramidate complexes: Breaking of the PO⋯HN hydrogen bonds and its influence on the molecular packing

2012 ◽  
Vol 1014 ◽  
pp. 38-46 ◽  
Author(s):  
Alejandro J. Metta-Magaña ◽  
Mehrdad Pourayoubi ◽  
Keith H. Pannell ◽  
Mahnaz Rostami Chaijan ◽  
Hossein Eshtiagh-Hosseini
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Packing

[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.

A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)

2020 ◽  
Vol 76 (1) ◽  
pp. 56-64 ◽  
Author(s):  
Ewa Patyk-Kaźmierczak ◽  
Michał Kaźmierczak
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ambient Pressure ◽  
Active Pharmaceutical Ingredient ◽  
Molecular Packing ◽  
Molecular Aggregation ◽  
Pressure Release ◽  
Hydrogen Bonding Pattern

Benzocaine (BZC), an efficient and highly permeable anaesthetic and an active pharmaceutical ingredient of many commercially available drugs, was studied under high pressure up to 0.78 GPa. As a result, new BZC polymorph (IV) was discovered. The crystallization of polymorph (IV) can be initiated by heating crystals of polymorph (I) at a pressure of at least 0.45 GPa or by their compression to 0.60 GPa. However, no phase transition from polymorph (I) to (IV) was observed. Although polymorph (IV) exhibits the same main aggregation motif as in previously reported BZC polymorphs (I)–(III), i.e. a hydrogen-bonded ribbon, its molecular packing and hydrogen-bonding pattern differ considerably. The N—H...N hydrogen bonds joining parallel BZC ribbons in crystals at ambient pressure are eliminated in polymorph (IV), and BZC ribbons become positioned at an angle of about 80°. Unfortunately, crystals of polymorph (IV) were not preserved on pressure release, and depending on the decompression protocol they transformed into polymorph (II) or (I).

scholarly journals Ethyl 1H-indole-2-carboxylate

IUCrData ◽  
2020 ◽  
Vol 5 (9) ◽  
Author(s):  
Will E. Lynch ◽  
Christine R. Whitlock ◽  
Clifford W. Padgett
Keyword(s):  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Oxygen Atom ◽  
Thionyl Chloride ◽  
Molecular Packing ◽  
Axis Direction ◽  
Indole Compounds ◽  
Hydrogen Bonded

Our work in the area of synthesis of tris indole compounds as a potential chelator led to the synthesis and crystallization of ethyl 1H-indole-2-carboxylate, C11H11NO2, an indole that was synthesized by the thionyl chloride reaction of 1H-indole-2-carboxylic acid, followed by dissolution in ethanol. The molecular packing exhibits a herringbone pattern with the zigzag running along the b-axis direction; the compound crystallizes as a hydrogen-bonded dimer resulting from O...H—N hydrogen bonds, between the indole N—H group and the keto oxygen atom, which build centrosymmetric R 2 2(10) ring motifs in the crystal.

scholarly journals 4,5-Diferrocenyl-1,2-dithiol-3-one

IUCrData ◽  
2018 ◽  
Vol 3 (5) ◽  
Author(s):  
Jessica J. Sánchez García ◽  
Marcos Flores-Alamo ◽  
Elena I. Klimova
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Packing ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions

The title compound, [Fe2(C5H5)2(C13H8OS2)], crystallizes with two molecules in the asymmetric unit. Each molecule comprises a pair of ferrocenyl units bridged by a dithiol-3-one moiety. The dihedral angles between the dithiol-3-one ring and the substituted cyclopentadienyl rings are in the range 32.4 (3)–39.3 (3)°. One of the dithiol-3-one rings was refined as being disordered over two sets of sites while the same kind of disorder in the other molecule was negligible. The molecular packing is dominated by C—H...O hydrogen bonds and C—H...π interactions.

scholarly journals TheZ′ = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C—H...O hydrogen bonds

2016 ◽  
Vol 72 (3) ◽  
pp. 372-380 ◽  
Author(s):  
Somnath Dey ◽  
Andreas Schönleber ◽  
Swastik Mondal ◽  
Siriyara Jagannatha Prathapa ◽  
Sander van Smaalen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Structural Parameters ◽  
Molecular Packing ◽  
Nitrate Group ◽  
Structural Variations ◽  
Monoclinic Symmetry ◽  
Low Temperature Crystal Structure

Λ-Cobalt(III) sepulchrate trinitrate crystallizes inP6322 withZ= 2 (Z′ = 1/6) at room temperature. Slabs perpendicular to the hexagonal axis comprise molecules Co(sepulchrate) alternating with nitrate groupsAandB. Coordinated by six sepulchrate molecules, highly disordered nitrate groupsCare accommodated between the slabs. Here we report the fully ordered, low-temperature crystal structure of Co(sep)(NO3)3. It is found to be a high-Z′ structure withZ′ = 12 of the 12-fold 6a_{h}\times\sqrt{3}b_{h}\times c_{h} superstructure with monoclinic symmetryP21(cunique). Correlations between structural parameters are effectively removed by refinements within the superspace approach. Superstructure formation is governed by a densification of the packing in conjunction with ordering of nitrate groupC, the latter assuming different orientations for each of theZ′ = 12 independent copies in the superstructure. The Co(sep) moiety exhibits small structural variations over its 12 independent copies, while orientations of nitrate groupsAandBvary less than the orientations of the nitrate groupCdo. Molecular packing in the superstructure is found to be determined by short C—H...H—C contacts, with H...H distances of 2.2–2.3 Å, and by short C—H...O contacts, with H...O distances down to 2.2 Å. These contacts presumably represent weak C—H...O hydrogen bonds, but in any case they prevent further densification of the structure and strengthening of weak N—H...O hydrogen bonds with observed H...O distances of 2.4–2.6 Å.

scholarly journals 1-Ethyl-5-nitro-1H-indazole

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Mohammed Boulhaoua ◽  
Mohamed El Hafi ◽  
Mohammed Benchidmi ◽  
El Mokhtar Essassi ◽  
Joel T. Mague
Keyword(s):  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Molecular Packing ◽  
Ethyl Group ◽  
Π Interactions ◽  
Centroid Distance ◽  
Title Molecule ◽  
Supramolecular Chains

In the title molecule, C9H9N3O2, the nitro substituent is twisted by 4.0 (2)° out of the plane of the indazolyl moiety; the ethyl group is perpendicular to the indazolyl plane, with the N—N—C—C torsion angle being 101.4 (2)°. In the molecular packing, C—H...O hydrogen bonds lead to supramolecular chains along [001]. Globally, molecules assemble into layers in thebcplane. π–π interactions between five- and six-membered rings consolidate the three-dimensional packing [inter-centroid distance = 3.591 (1) Å]. The sample was refined as an inversion twin.

Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks

2013 ◽  
Vol 13 (9) ◽  
pp. 4002-4016 ◽  
Author(s):  
German L. Perlovich ◽  
Alex M. Ryzhakov ◽  
Valery V. Tkachev ◽  
Lars Kr. Hansen ◽  
Oleg A. Raevsky
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Crystals ◽  
Thermodynamic Characteristics ◽  
Molecular Packing

scholarly journals 3-(2,4-Dichlorophenoxy)-1-(4-methoxybenzyl)-4-(4-nitrophenyl)azetidin-2-one

2014 ◽  
Vol 70 (8) ◽  
pp. o835-o836 ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Roghayeh Heiran ◽  
Namık Özdemir
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Packing ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Lactam Ring

The β-lactam ring of the title compound, C23H18Cl2N2O5, is nearly planar [maximum deviation = 0.019 (2) Å for the N atom] and its mean plane makes dihedral angles of 56.86 (15), 68.83 (15) and 83.75 (15)° with the dichloro-, nitro- and methoxy-substituted benzene rings, respectively. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers withR22(10) loops. The dimers are linked by further C—H...O hydrogen bonds, forming sheets lying parallel to (001). The molecular packing is further stabilized by C—H...π interactions.

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 Crystal structure and Hirshfeld surface analysis of 2,2,2-trifluoro-1-(7-methylimidazo[1,2-a]pyridin-3-yl)ethan-1-one

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Firudin I. Guseinov ◽  
Konstantin I. Kobrakov ◽  
Bogdan I. Ugrak ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Molecular Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Fingerprint Plots ◽  
Compound C

The bicyclic imidazo[1,2-a]pyridine core in the molecule of the title compound, C10H7F3N2O, is planar within 0.004 (1) Å. In the crystal, the molecules are linked by pairs of C—H...N and C—H...O hydrogen bonds, forming strips. These strips are connected by the F...F contacts into layers, which are further joined by π–π stacking interactions. The Hirshfeld surface analysis and fingerprint plots reveal that molecular packing is governed by F...H/H...F (31.6%), H...H (16.8%), C...H/H...C (13.8%) and O...H/H...O (8.5%) contacts.

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