scholarly journals 3-(2-Hydroxyethyl)-3-methyl-1-(4-methylbenzoyl)thiourea

IUCrData ◽  
2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Nazzatush Shimar Jamaludin ◽  
Siti Nadiah Abdul Halim ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Molecular Packing ◽  
Thiourea Derivative ◽  
Supramolecular Aggregation

The title thiourea derivative, C12H16N2O2S, has a twisted conformation with the dihedral angle between the NC(=S)N and O=CC6planes being 35.45 (5)°. The observed conformation allows for an intramolecular N—H...O hydrogen bond. In the molecular packing, supramolecular aggregation is based on hydroxy-O—H...O(carbonyl) hydrogen bonding and leads to supramolecular helical chains along theaaxis; chains are reinforced byN-methylene-C—H...S andN-methyl-C—H...π(arene) interactions. Supramolecular layers in theabplane are formed as a result of tolyl-methyl-C—H...π(arene) interactions.

Hydrogen bond-modulated molecular packing and its applications in high-performance non-doped organic electroluminescence

2020 ◽  
Vol 7 (10) ◽  
pp. 2734-2740
Author(s):  
Yizhong Shi ◽  
Kai Wang ◽  
Youichi Tsuchiya ◽  
Wei Liu ◽  
Takeshi Komino ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
High Performance ◽  
Molecular Packing ◽  
Intermolecular Hydrogen Bonding ◽  
Supramolecular Framework ◽  
Organic Electroluminescence

Suitable intermolecular hydrogen bonding enables the formation of a fixed 3D supramolecular framework and suppresses the exciton nonradiative decays and quenching.

scholarly journals (E)-4-Iodo-2-[(phenylimino)methyl]phenol

IUCrData ◽  
2019 ◽  
Vol 4 (6) ◽  
Author(s):  
G. Swetha ◽  
R. Ida Malarselvi ◽  
C. Ramachandra Raja ◽  
A. Thiruvalluvar ◽  
J. Priscilla
Keyword(s):  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Packing ◽  
Π Interactions ◽  
Compound C ◽  
Two Component

The title compound, C13H10INO, is not planar as the dihedral angle between the planes of the two aryl rings is 44.5 (9)°. The configuration about the central C=N bond is E, and there is an intramolecular O—H...N hydrogen bond which generates an S(6) ring. The molecular packing is stabilized by weak C—H...π interactions. The structure was refined as a two-component inversion twin.

scholarly journals 2-[(E)-(2-Aminophenyl)iminomethyl]-5-(dimethylamino)phenol

2009 ◽  
Vol 65 (6) ◽  
pp. o1232-o1232
Author(s):  
Yan-Hong Yu ◽  
Kun Qian
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Hydrogen Bonding Interaction ◽  
Compound C ◽  
Bonding Interaction ◽  
Benzene Rings

The molecule of the title compound, C17H21N3O, displays atransconfiguration with respect to the C=N double bond. The dihedral angle between the planes of the two benzene rings is 50.96 (11)° and a strong intramolecular O—H...N hydrogen bond is present. An intermolecular N—H...O hydrogen-bonding interaction stabilizes the crystal structure.

scholarly journals Crystal structure of 2′-hydroxyacetophenone 4-methylthiosemicarbazide

2015 ◽  
Vol 71 (4) ◽  
pp. o244-o245
Author(s):  
Junita Jamsari ◽  
Nur Fatihah Abas ◽  
Thahira Begum S. A. Ravoof ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Organic Molecule ◽  
Side Chain ◽  
Water Molecules ◽  
Ethyl Group

In the organic molecule of the title hydrate, C11H15N3OS·H2O, {systematic name: 3-ethyl-1-{(E)-[1-(2-hydroxyphenyl)ethylidene]amino}thiourea monohydrate}, a dihedral angle of 5.39 (2)° is formed between the hydroxybenzene ring and the non-H atoms comprising the side chain (r.m.s. deviation = 0.0625 Å), with the major deviation from planarity noted for the terminal ethyl group [the C—N—C—C torsion angle = −172.17 (13)°]. The N—H H atoms aresynand an intramolecular hydroxy–imine O—H...N hydrogen bond is noted. In the crystal, the N-bonded H atoms form hydrogen bonds to symmetry-related water molecules, and the latter form donor interactions with the hydroxy O atom and with a hydroxybenzene ring, forming a O—H...π interaction. The hydrogen bonding leads to supramolecular tubes aligned along thebaxis. The tubes are connected into layersviaC—H...O interactions, and these stack along thecaxis with no directional interactions between them.

scholarly journals 4-[1-(4-Chlorophenyl)-3-oxobutylamino]benzoic acid

2007 ◽  
Vol 63 (11) ◽  
pp. o4420-o4421
Author(s):  
B. Narayana ◽  
K. Sunil ◽  
B. K. Sarojini ◽  
H. S. Yathirajan ◽  
Michael Bolte
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Benzoic Acid ◽  
Dihedral Angle ◽  
Title Compound ◽  
Carboxyl Groups ◽  
Carboxyl Group ◽  
Amino Group ◽  
Aromatic Rings ◽  
Compound C

Geometric parameters of the title compound, C17H16ClNO3, are in the usual ranges. The two aromatic rings are almost perpendicular, with a dihedral angle of 89.26 (5)°. The carboxyl group is coplanar with the aromatic ring to which it is attached [dihedral angle = 1.70 (17)°]. The packing involves inversion-symmetric dimers bridged via hydrogen bonding of the carboxyl groups. In addition, there is an N—H...O hydrogen bond between the amino group and the carbonyl O atom.

scholarly journals Crystal structures and supramolecular features of 9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone, 3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1′-cyclopentane]-2,4,6,8-tetraone and 9-methyl-9-phenyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone dimethylformamide monosolvate

2017 ◽  
Vol 73 (7) ◽  
pp. 1097-1101 ◽  
Author(s):  
Sergey Z. Vatsadze ◽  
Marina A. Manaenkova ◽  
Evgeny V. Vasilev ◽  
Nikolai U. Venskovsky ◽  
Victor N. Khrustalev
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angle ◽  
Mirror Symmetry ◽  
Solvent Molecule ◽  
Twofold Axis ◽  
The Mean ◽  
Methyl Analog

Compounds (I), C9H10N2O4, (II), C11H12N2O4, and (III), C14H12N2O4·C3H7NO represent 9,9-disubstituted-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone derivatives with very similar molecular geometries for the bicyclic framework: the dihedral angle between the planes of the imide groups is 74.87 (6), 73.86 (3) and 74.83 (6)° in (I)–(III), respectively. The dimethyl derivative (I) is positioned on a crystallographic twofold axis and its overall geometry deviates only slightly from idealizedC2vsymmetry. The spiro-cyclopentane derivative (II) and the phenyl/methyl analog (III) retain only internalCssymmetry, which in the case of (II) coincides with crystallographic mirror symmetry. The cyclopentane moiety in (II) adopts an envelope conformation, with the spiro C atom deviating from the mean plane of the rest of the ring by 0.548 (2) Å. In compound (III), an N—H...O hydrogen bond is formed with the dimethylformamide solvent molecule. In the crystal, both (I) and (II) form similar zigzag hydrogen-bonded ribbons through double intermolecular N—H...O hydrogen bonds. However, whereas in (I) the ribbons are formed by twotrans-arranged O=C—N—H amide fragments, the amide fragments arecis-positioned in (II). The formation of ribbons in (III) is apparently disrupted by participation of one of its N—H groups in hydrogen bonding with the solvent molecule. As a result, the molecules of (III) form zigzag chains rather than the ribbons through intermolecular N—H...O hydrogen bonds. The crystal of (I) was a pseudo-merohedral twin.

scholarly journals Dimethyl [(4-fluorophenyl)(6-methoxybenzothiazol-2-ylamino)methyl]phosphonate

2009 ◽  
Vol 65 (6) ◽  
pp. o1199-o1200 ◽  
Author(s):  
Yan-Ping Hong ◽  
Bao-An Song ◽  
Xin-Chen Shangguan
Keyword(s):  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Packing ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings

In the molecule of title compound, C17H18FN2O4PS, both the benzene ring with its conjunction C atom and the benzothiazole ring with its conjunction N atom are close to planar (the maximum deviations are 0.0267 and 0.0427 Å for the benzene and benzothiazole rings, respectively), the dihedral angle between the planes of the benzothiazole and benzene rings is 119.05 (3)°. The molecular packing is stabilized by intermolecular N—H...O, C—H...N and C—H...F hydrogen bonding, and by C—H...π and π–π stacking interactions [centroid–centroid distances = 2.99 (2), 2.96 (3), 2.88 (2) and 3.773 (4) Å].

scholarly journals Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis[(pyridin-4-yl)methyl]ethanediamide and 3-chlorobenzoic acid

2020 ◽  
Vol 76 (6) ◽  
pp. 870-876
Author(s):  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Computational Study ◽  
Three Dimensional ◽  
Molecular Packing ◽  
Hirshfeld Surface ◽  
Pyridyl Ring ◽  
Chlorobenzoic Acid

The asymmetric unit of the title 1:2 co-crystal, C14H14N4O2·2C7H5ClO2, comprises a half-molecule of oxalamide (4 LH2), being located about a centre of inversion, and a molecule of3-chlorobenzoic acid (3-ClBA) in a general position. From symmetry, the 4 LH2 molecule has a (+)antiperiplanar conformation with the 4-pyridyl residues lying to either side of the central, planar C2N2O2 chromophore with the dihedral angle between the core and pyridyl ring being 74.69 (11)°; intramolecular amide-N—H...O(amide) hydrogen bonds are noted. The 3-ClBA molecule exhibits a small twist as seen in the C6/CO2 dihedral angle of 8.731 (12)°. In the molecular packing, three-molecule aggregates are formed via carboxylic acid-O—H...N(pyridyl) hydrogen bonding. These are connected into a supramolecular tape along [111] through amide-N—H...O(carbonyl) hydrogen bonding. Additional points of contact between molecules include pyridyl and benzoic acid-C—H...O(amide), methylene-C—H...O(carbonyl) and C—Cl...π(pyridyl) interactions so a three-dimensional architecture results. The contributions to the calculated Hirshfeld surface are dominated by H...H (28.5%), H...O/O...H (23.2%), H...C/C...H (23.3%), H...Cl/Cl...H (10.0%) and C...Cl/C...Cl (6.2%) contacts. Computational chemistry confirms the C—Cl...π interaction is weak, and the importance of both electrostatic and dispersion terms in sustaining the molecular packing despite the strong electrostatic term provided by the carboxylic acid-O—H...N(pyridyl) hydrogen bonds.

A crystallographic titration of the dipeptide L-isoleucyl-L-isoleucine

2004 ◽  
Vol 60 (5) ◽  
pp. 569-577 ◽  
Author(s):  
Carl Henrik Görbitz
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Amino Acid ◽  
Crystal Structures ◽  
Ammonium Salt ◽  
Positive Charge ◽  
Molecular Packing ◽  
Slow Evaporation ◽  
Conformational Properties

The dipeptide L-Ile-L-Ile has been crystallized in four different protonation states, including as a cation, a zwitterion and an anion, as well as a dimeric cation in which two peptide molecules, linked by a strong –COO...H...OOC– hydrogen bond, share an overall positive charge of +1. This unprecedented series of crystal structures exhibits differences in hydrogen-bonding capabilities, conformational properties and molecular packing arrangements. The crystallization of L-Ile-L-Ile as an anion was achieved by slow evaporation from an NH3(l) solution to give the first ever ammonium salt of a peptide (or amino acid).

scholarly journals 3-Methyl-1-{(E)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (2) ◽  
pp. 256-260 ◽  
Author(s):  
Lee Chin Lai ◽  
Che Nursarah Binti Che Abdul Rahman ◽  
M. Ibrahim M. Tahir ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Thiourea Derivative ◽  
The Core ◽  
Supramolecular Chains

The title disubstituted thiourea derivative, C10H14N4S, features an almost planar imine (E configuration, C3N) core flanked by thiourea (CN2S) and methylpyridyl (C5N) residues (each plane has a r.m.s. deviation of the respective fitted atoms of 0.0066 Å). The dihedral angles between the core and the thiourea and pyridyl residues are 20.25 (8) and 7.60 (9)°, respectively, indicating twists in the molecule; the dihedral angle between the outer planes is 13.62 (7)°. There is an anti-disposition of the amine-N—H atoms which allows for the formation of an intramolecular amine-N—H...N(imine) hydrogen bond that closes an S(5) loop. In the crystal, amine-N—H...N(pyridyl) hydrogen bonds lead to zigzag (glide symmetry) supramolecular chains along the c-axis direction. These are connected into a supramolecular layer propagating in the bc plane by thioamide-N—H...S(thione) hydrogen bonds via eight-membered thioamide {...HNCS}2 synthons.

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