Hydrogen-bond thio acceptors in O-methyl 3,4-dimethylpyrrole-2-thiocarboxylate

2007 ◽  
Vol 63 (11) ◽  
pp. o4217-o4217 ◽  
Author(s):  
Tobias Kerscher ◽  
Peter Klüfers ◽  
Wolfgang Kügel
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Van Der Waals ◽  
Hydrogen Bond Acceptor ◽  
Molecular Plane ◽  
Bond Lengths ◽  
Dimer Structure ◽  
Compound C ◽  
Oxo Compounds ◽  
Centrosymmetric Dimers

Molecules of the title compound, C8H11NOS, are flat and almost C s-symmetric. Bond lengths and angles resemble calculated values at the B3LYP/6-311+G(2 d,p) level of theory. The solid is characterized by van der Waals bonding and π stacking (stacking distance = 3.352 Å) of the basic motif of the structure: planar centrosymmetric dimers that are bonded by pairs of symmetry-equivalent N—H...S bonds. The dimer structure is rationalized by the nature of the hydrogen-bond acceptor orbital, the S(3p) orbital located in the molecular plane. The double-donor–double-acceptor situation in the dimer results in an unusual C=S...H angle of about 127° which is large compared with isolated C=S...H bonds (circa 100°), but small compared with the almost linear acceptor geometry in related oxo compounds.

6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2H,3H-2,3,4a,10a-tetraazabenzo[g]cyclopenta[cd]azulene-1,4-dione monohydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1754-o1755
Author(s):  
Neng-Fang She ◽  
Sheng-Li Hu ◽  
Hui-Zhen Guo ◽  
An-Xin Wu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Compound C ◽  
Bifurcated Hydrogen Bond

The title compound, C24H18Br2N4O2·H2O, forms a supramolecular structure via N—H...O, O—H...O and C—H...O hydrogen bonds. In the crystal structure, the water molecule serves as a bifurcated hydrogen-bond acceptor and as a hydrogen-bond donor.

scholarly journals Crystal structure ofN-(propan-2-ylcarbamothioyl)benzamide

2015 ◽  
Vol 71 (1) ◽  
pp. o56-o57
Author(s):  
Jerry P. Jasinski ◽  
Mehmet Akkurt ◽  
Shaaban K. Mohamed ◽  
Mohamed A. Gad ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Central Plane ◽  
Prominent Feature ◽  
Compound C ◽  
Centrosymmetric Dimers

In the crystal structure of the title compound, C11H14N2OS, the six atoms of the central C2N2OS residue are coplanar (r.m.s. deviation = 0.002 Å), which facilitates the formation of an intramolecular N—H...O hydrogen bond, which closes anS(6) loop. The terminal phenyl ring is inclined with respect to the central plane [dihedral angle = 42.10 (6)°]. The most prominent feature of the crystal packing is the formation of {...HNCS}2synthons resulting in centrosymmetric dimers.

(Z)-5-[4-(Dimethylamino)benzylidene]-2-(piperidin-1-yl)-1,3-thiazolidin-4(5H)-one

2012 ◽  
Vol 69 (1) ◽  
pp. 74-76
Author(s):  
Alberto Insuasty ◽  
Braulio Insuasty ◽  
Justo Cobo ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Compound C ◽  
Centrosymmetric Dimers

The molecules of the title compound, C17H21N3OS, are characterized by a wide C—C—C angle at the methine C atom linking the aryl and thiazolidine rings, associated with a short repulsive intramolecular S...H contact between atoms in these two rings. A single piperidine–arene C—H...π hydrogen bond links pairs of molecules into centrosymmetric dimers.

Benzyl 6,6-dibromo-2β-chloromethyl-2α-methylpenicillanate

2007 ◽  
Vol 63 (3) ◽  
pp. o1184-o1185
Author(s):  
Xi-Zhao Wang ◽  
Li-Na Pang ◽  
Jun-Zhi Liu ◽  
Fang-Gang Sun ◽  
Jian-Wu Wang
Keyword(s):  
Title Compound ◽  
Normal Values ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Membered Ring ◽  
Bond Lengths ◽  
Compound C ◽  
Twist Conformation

In the title compound, C15H14Br2ClNO3S, all bond lengths and angles show normal values. The five-membered ring exhibits a twist conformation. The crystal packing is stabilized mainly by van der Waals forces.

scholarly journals N′′-(4-Methoxyphenyl)-N,N,N′-trimethyl-N′-phenylguanidine

2014 ◽  
Vol 70 (4) ◽  
pp. o460-o460 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Wolfgang Frey ◽  
Willi Kantlehner
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Planar Geometry ◽  
Single Bond ◽  
Bond Lengths ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Bond Character

In the title compound, C17H21N3O, the C—N bond lengths in the guanidine unit are 1.2889 (19), 1.3682 (19) and 1.408 (2) Å, indicating double- and single-bond character. The N—C—N angles are 115.10 (13), 119.29 (15) and 125.61 (14)°, showing a deviation of the CN3plane from an ideal trigonal–planar geometry. In the crystal, non-classical C—H...O hydrogen bonds between methyl H atoms and methoxy O atoms are present, generating centrosymmetric dimers running in the [101] direction.

scholarly journals Crystal structure of the 1:2 co-crystal of 1,3,6,8-tetraazatricyclo[4.3.1.13,8]undecane (TATU) and 4-chlorophenol (1/2)

2016 ◽  
Vol 72 (11) ◽  
pp. 1648-1650 ◽  
Author(s):  
Augusto Rivera ◽  
Jicli José Rojas ◽  
Héctor Jairo Osorio ◽  
Jaime Ríos-Motta ◽  
Michael Bolte
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Cage Structure ◽  
Hydrogen Bond Acceptor ◽  
Independent Components ◽  
Compound C ◽  
Aminal Cage

In the title compound, C7H14N4·2C6H5ClO, which crystallized with two crystallographically independent 4-chlorophenol molecules and one 1,3,6,8-tetraazatricyclo[4.3.1.13,8]undecane (TATU) molecule in the asymmetric unit, the independent components are linked by two O—H...N hydrogen bonds. The hydrogen-bond acceptor sites are two non-equivalent N atoms from the aminal cage structure, and the tricyclic system distorts by changing the C—N bond lengths. In the crystal, these hydrogen-bonded aggregates are linked into chains along thecaxis by C—H...N hydrogen bonds. The crystal structure also features C—H...π contacts.

scholarly journals N,N′-Bis(4-methylphenyl)-N′′-(2,2,2-trichloroacetyl)phosphoric triamide

2012 ◽  
Vol 68 (6) ◽  
pp. o1813-o1813 ◽  
Author(s):  
Akbar Raissi Shabari ◽  
Mehrdad Pourayoubi ◽  
Hassan Fadaei ◽  
Marek Nečas ◽  
Michal Babiak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Carbonyl Groups ◽  
Tetrahedral Geometry ◽  
Hydrogen Bond Acceptor ◽  
Distorted Tetrahedral Geometry ◽  
Compound C ◽  
Phosphoric Triamide ◽  
Double Hydrogen

The P atom in the title compound, C16H17Cl3N3O2P, is bonded in a distorted tetrahedral geometry with the phosphoryl and carbonyl groups anti with respect to one another. In the crystal, molecules are linked through (N—H)2...O(=P) and N—H...O(=C) hydrogen bonds into chains along [001]. The phosphoryl O atom acts as a double hydrogen-bond acceptor.

2-[1-(3-Aminophenyl)ethylidene]propanedinitrile

2007 ◽  
Vol 63 (11) ◽  
pp. o4316-o4316
Author(s):  
Qingfang Cheng ◽  
Xingyou Xu ◽  
Changyong Zong ◽  
Huiling Feng
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Crystal Packing ◽  
Amino Groups ◽  
Bond Lengths ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Cyano Groups

In the title compound, C11H9N3, all bond lengths and angles are normal. The crystal packing is stabilized by intermolecular N—H...N hydrogen-bond interactions involving the H atoms of the amino groups and N atoms of the cyano groups.

1-Benzoyl-3-[(2-benzylsulfanyl)phenyl]thiourea

2012 ◽  
Vol 68 (12) ◽  
pp. o485-o487 ◽  
Author(s):  
Tirtha Bhattacharjee ◽  
Prasanta Gogoi ◽  
Vedavati G. Puranik ◽  
Rupesh L. Gawade ◽  
Pranjit Barman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Van Der Waals ◽  
Membered Ring ◽  
Van Der Waals Interactions ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C

In the title compound, C21H18N2OS2, a strong intramolecular N—H...O hydrogen bond [N...O = 2.642 (3) Å] between the amide N atom and the benzoyl O atom forms an almost planar six-membered ring in the central part of the molecule. In the crystal, molecules are packed through weak N—H...S interactions. Intra- and intermolecular hydrogen bonds and van der Waals interactions are the stabilizing forces for the crystal structure.

(E)-2-Acetyl-3-hydroxy-N-phenylbut-2-enethioamide

2006 ◽  
Vol 62 (7) ◽  
pp. o2854-o2855
Author(s):  
Hai-Lian Xiao ◽  
Fang-Fang Jian
Keyword(s):  
Hydrogen Bond ◽  
Title Compound ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Phenyl Isothiocyanate ◽  
Compound C

The title compound, C12H13NO2S, was prepared by the reaction of acetylacetone with phenyl isothiocyanate. In addition to the intramolecular O—H...O hydrogen bond, there is a weak intermolecular N—H...S hydrogen bond, which links the molecules into chains extended along the c axis. The crystal packing is further stabilized by van der Waals forces.

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