scholarly journals 4-Fluoro-N-methyl-N-nitroaniline

IUCrData ◽  
2016 ◽  
Vol 1 (9) ◽  
Author(s):  
Katarzyna Gajda ◽  
Błażej Dziuk ◽  
Zdzisław Daszkiewicz
Keyword(s):  
Double Bond ◽  
Hydrogen Bonds ◽  
Bond Length ◽  
Aromatic Ring ◽  
Torsion Angle ◽  
Title Compound ◽  
Double Bond Character ◽  
Compound C ◽  
Bond Character

Molecules of the title compound, C7H7FN2O2, are composed of a nitramine group which is twisted with the respect to the aromatic ring, with an N—N—C—C torsion angle of −117.38 (12)°. In the molecule, the N—N bond length [1.3510 (15) Å] indicates some double-bond character, while the angle between the aromatic ring and the nitramine group rules out further delocalization in the molecule. In the crystal, C—H...F hydrogen bonds connect the molecules intoC11(6) chains along theaaxis. C—H...O hydrogen bonds form, which featureR22(12) loops and further connect these chains.

scholarly journals (2R,3R,4S,5R)-2-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyltetrahydrofuran-3,4-diol

2013 ◽  
Vol 69 (11) ◽  
pp. o1646-o1647
Author(s):  
Ulrich Flörke ◽  
Birte Drewes
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Length ◽  
Aromatic Ring ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Amino Group ◽  
Compound C

The molecular structure of the title compound, C11H13IN4O3, shows a ribofuranosyl–pyrrolo O—C—N—C torsion angle of 59.1 (3)°, with the central C—N bond length being 1.446 (3) Å. The C—I bond length is 2.072 (2) Å. The amino group is coplanar with the attached aromatic ring [C—N—C—N torsion angle = −178.8 (2)°] and forms an intramolecular N—H...I hydrogen bond. In the crystal, O—H...N and N—H...O hydrogen bonds link the molecules into puckered layers parallel to (001). These layers are bound to each other by secondary I...O interactions [3.2250 (17) Å], forming a three-dimensional framework.

scholarly journals N-(Pyrazin-2-yl)adamantane-1-carboxamide

IUCrData ◽  
2016 ◽  
Vol 1 (8) ◽  
Author(s):  
Błażej Dziuk ◽  
Borys Ośmiałowski ◽  
Krzysztof Ejsmont ◽  
Bartosz Zarychta
Keyword(s):  
Double Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Amide Bond ◽  
Torsion Angles ◽  
Double Bond Character ◽  
Pyrazine Ring ◽  
Compound C ◽  
Bond Character ◽  
Good Agreement

Molecules of the title compound, C15H19N3O, are composed of an adamantine unit and a pyrazine ring connected to each other through an amide bond. The H—N—C=O moiety is close to planar [C—N—C—O and C—N—C—C torsion angles of 4.7 (2) and −173.8 (1)°, respectively]. The N3—C5 bond has partial double-bond character [1.370 (1) Å]. The geometries of the pyrazine ring and the adamantane substituent are normal and in good agreement with closely related structures. In the crystal, molecules are connected by N—H...O hydrogen bonds, forming zigzag chains in the [001] direction and are arranged in a herringbone fashion.

scholarly journals 2-(6-Bromobenzo[d]thiazol-2-yl)-5,5-dimethylthiazol-4(5H)-one

2013 ◽  
Vol 69 (12) ◽  
pp. o1821-o1821
Author(s):  
Hendryk Würfel ◽  
Helmar Görls ◽  
Dieter Weiss ◽  
Rainer Beckert
Keyword(s):  
Molecular Structure ◽  
Double Bond ◽  
Torsion Angle ◽  
Title Compound ◽  
Carbon Bond ◽  
Double Bond Character ◽  
Compound C ◽  
Carbon Carbon Bond ◽  
Bond Character ◽  
Reflux Temperature

The title compound, C12H9BrN2OS2, was obtained by reacting 6-bromobenzo[d]thiazole-2-carbonitrile iniso-propanol with ethyl 2-mercapto-2-methylpropanoate at reflux temperature for several hours. The resulting dimethyloxyluciferin derivative shows partial double-bond character of the carbon–carbon bond between the two heterocyclic moieties [C—C = 1.461 (3) Å]. This double bond restricts rotation around this C—C axis, therefore leading to an almost planar molecular structure [N—C—C—S torsion angle = 9.7 (3)°]. The five-membered thiazoline ring is not completely planar as a result of the bulky S atom [C—S—C—C torsion angle = 5.17 (12)°].

scholarly journals 3-Phenyl-N,N,N′,N′-tetramethyl-1-ethyne-1-carboximidamidium bromide

2012 ◽  
Vol 68 (6) ◽  
pp. o1812-o1812 ◽  
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Title Compound ◽  
Triple Bond ◽  
Positive Charge ◽  
Bond Distance ◽  
Double Bond Character ◽  
Acetylenic Bond ◽  
Compound C ◽  
Bond Character

The reaction of 3,3,3-tris(dimethylamino)-1-phenylprop-1-yne with bromine in pentane yields the title compound, C13H17N2 +·Br−. The acetylenic bond distance [1.197 (2) Å] is consistent with a C[triple-bond]C triple bond. The amidinium C=N bonds [1.325 (2) and 1.330 (2) Å] have double-bond character and the positive charge is delocalized between the two dimethylamino groups.

scholarly journals Intramolecular 1,5-S...N σ-hole interaction in (E)-N′-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide

2020 ◽  
Vol 76 (4) ◽  
pp. 557-561
Author(s):  
Valeri V. Mossine ◽  
Steven P. Kelley ◽  
Thomas P. Mawhinney
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Molecular Conformation ◽  
Monoclinic Space Group ◽  
Compound C ◽  
Hole Interaction

The title compound, C11H9N3OS, (I), crystallizes in the monoclinic space group P21/n. The molecular conformation is nearly planar and features an intramolecular chalcogen bond between the thiophene S and the imine N atoms. Within the crystal, the strongest interactions between molecules are the N—H...O hydrogen bonds, which organize them into inversion dimers. The dimers are linked through short C—H...N contacts and are stacked into layers propagating in the (001) plane. The crystal structure features π–π stacking between the pyridine aromatic ring and the azomethine double bond. The calculated energies of pairwise intermolecular interactions within the stacks are considerably larger than those found for the interactions between the layers.

scholarly journals (2R,3S,4R,5R)-5-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

2014 ◽  
Vol 70 (2) ◽  
pp. o120-o120 ◽  
Author(s):  
Wei Li ◽  
Ruchun Yang ◽  
Qiang Xiao
Keyword(s):  
Hydrogen Bonds ◽  
Bond Length ◽  
Torsion Angle ◽  
Title Compound ◽  
Compound C ◽  
Sugar Ring

The title compound, C11H12FIN4O3, is composed of a 7-carbapurine moiety connectedviaan N atom to 2-deoxy-2-fluoro-β-D-ribose. The conformation about the N-glycosydic bond is −antiwith χ = −129.0 (11)°. The glycosydic N—C bond length is 1.435 (14) Å. The sugar ring adopts anNconformation with an unsymmetrical twist O-endo-C-exo (oT4). The conformation around the C—C bond is +sc, with a torsion angle of 53.0 (12)°. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains propagating along theaaxis. These chains are linkedviaO—H...I and C—H...O hydrogen bonds, forming layers lying parallel to thecaxis.

scholarly journals Crystal structure of (E)-3-(5-bromo-2-hydroxyphenyl)acrylaldehyde

2014 ◽  
Vol 70 (11) ◽  
pp. o1219-o1220
Author(s):  
Sung-Gon Kim
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Maximum Deviation ◽  
Supramolecular Network ◽  
Compound C

The title compound, C9H7BrO2, displays atransconfiguration with respect to the C=C double bond and is essentially planar [maximum deviation from the least-squares plane through all non-H atoms = 0.056 (4) Å]. The vinylaldehyde group adopts an extended conformation wih a C—C—C—C torsion angle of 179.7 (4)°. In the crystal, molecules are linked by classical O—H...O and weak C—H...O hydrogen bonds into a three-dimensional supramolecular network.

scholarly journals Crystal structure of isopropyl 2-hydroxy-2-phenylacetate: a pharmacopoeia reference standard

2017 ◽  
Vol 73 (5) ◽  
pp. 771-773
Author(s):  
Ivan Isaiev ◽  
Svitlana Shishkina ◽  
Igor Ukrainets ◽  
Elena Bevz
Keyword(s):  
Crystal Structure ◽  
Neuropathic Pain ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Reference Standard ◽  
Diabetic Neuropathic Pain ◽  
Compound C

The title compound, C11H14O3, is used as a pharmacopoeia reference standard for determining impurities in the drug Pregabalin, used for the treatment of epilepsy and diabetic neuropathic pain. The molecule is far from being planar, with the dihedral angle between the planes of the aromatic ring and the carboxyl fragment (O—C=O) being 76.1 (6)°. The isopropyl substituent is located in a synperiplanar position relative to the C=O bond and is turned so that the C—O—C—H torsion angle is −43.7°. In the crystal, bifurcated O—H...(O,O) hydrogen bonds, enclosingR12(5) ring motifs, lead to the formation of chains propagating along thec-axis direction. Inversion-related chains are linked by the C—H...O hydrogen bonds, forming undulating layers lying parallel to thebcplane.

scholarly journals (E)-3-Chloro-N′-(2-fluorobenzylidene)thiophene-2-carbohydrazide

2014 ◽  
Vol 70 (7) ◽  
pp. o751-o751 ◽  
Author(s):  
Sadia Sultan ◽  
Muhammad Taha ◽  
Syed Adnan Ali Shah ◽  
Bohari M. Yamin ◽  
Hamizah Mohd Zaki
Keyword(s):  
Double Bond ◽  
Hydrogen Bonds ◽  
Bond Length ◽  
Dihedral Angle ◽  
Title Compound ◽  
Compound C ◽  
Hydrazide Derivative ◽  
Molecular Skeleton

The title compound, C12H8ClFN2OS, is a hydrazide derivative adopting anEconformation with an azomethine N=C double bond length of 1.272 (2) Å. The molecular skeleton is approximately planar; the terminal five- and six-membered rings form a dihedral angle of 5.47 (9)°. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds into zigzag chains propagating in [100].

scholarly journals (E)-1-(5-Chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one

IUCrData ◽  
2016 ◽  
Vol 1 (12) ◽  
Author(s):  
S. Naveen ◽  
M. G. Prabhudeva ◽  
K. Ajay Kumar ◽  
N. K. Lokanath ◽  
Muneer Abdoh
Keyword(s):  
Double Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Compound C ◽  
Phenyl Rings ◽  
Olefinic Double Bond

In the title compound, C15H13ClOS, the olefinic double bond adopts anEconfiguration. The molecule is nearly planar, as seen by the dihedral angle of 9.07 (8)° between the thiophene and phenyl rings. Thetransconfiguration of the C=C double bond in the central enone group is confirmed by the C—C=C—C torsion angle of 177.6 (2)°. In the crystal, molecules are linked by weak C—H...O and C—H...S hydrogen bonds, forming chains propagating along thecaxis.

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