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 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 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 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 Tris(N,N,N′,N′,N′′,N′′-hexaethylguanidinium) dodecaiodidotribismuthate(III)

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Georg Knobloch ◽  
Stefan Saur ◽  
Willi Kantlehner
Keyword(s):  
Double Bond ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Charge Delocalization ◽  
Double Bond Character ◽  
Iodide Ions ◽  
Bond Lengths ◽  
Compound C ◽  
Bond Character

The asymmetric unit of title compound, (C13H30N3)3[Bi3I12], comprises one cation and two independent (1/6) fragments of the [Bi3I12]3−ions. The C—N bond lengths in the guanidinium ion range from 1.340 (4) to 1.345 (4) Å, indicating partial double-bond character pointing towards charge delocalization within the NCN planes. The BiIIIions are distorted octahedrally coordinated by six iodide ions, with Bi—I bond lengths ranging from 2.9206 (3) to 3.3507 (3) Å. Three [BiI6]3−octahedra are fused together through face-sharing, forming a trinuclear [Bi3I12]3−unit.

scholarly journals Crystal structure of (3E)-3-(2,4-dinitrophenoxymethyl)-4-phenylbut-3-en-2-one

2014 ◽  
Vol 70 (9) ◽  
pp. o1051-o1052 ◽  
Author(s):  
Ignez Caracelli ◽  
Stella H. Maganhi ◽  
Paulo J. S. Moran ◽  
Bruno R. S. de Paula ◽  
Felix N. Delling ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Nitro Group ◽  
Benzene Ring ◽  
Torsion Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Aromatic Rings ◽  
Compound C ◽  
The One

In the title compound, C17H14N2O6, the conformation about the C=C double bond [1.345 (2) Å] isE, with the ketone moiety almost coplanar [C—C—C—C torsion angle = 9.5 (2)°] along with the phenyl ring [C—C—C—C = 5.9 (2)°]. The aromatic rings are almost perpendicular to each other [dihedral angle = 86.66 (7)°]. The 4-nitro moiety is approximately coplanar with the benzene ring to which it is attached [O—N—C—C = 4.2 (2)°], whereas the one in theorthoposition is twisted [O—N—C—C = 138.28 (13)°]. The molecules associateviaC—H...O interactions, involving both O atoms from the 2-nitro group, to form a helical supramolecular chain along [010]. Nitro–nitro N...O interactions [2.8461 (19) Å] connect the chains into layers that stack along [001].

scholarly journals Crystal structure of 1,1,2,2-tetramethyl-1,2-bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)disilane

2015 ◽  
Vol 71 (11) ◽  
pp. o888-o888 ◽  
Author(s):  
Christian Godemann ◽  
Anke Spannenberg ◽  
Torsten Beweries
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Bond Length ◽  
Intermolecular Interactions ◽  
Torsion Angle ◽  
Title Compound ◽  
Molecular Packing ◽  
Steric Strain ◽  
Compound C ◽  
Supramolecular Chains

The molecular structure of the title compound, C22H38Si2, features atransarrangement of the cyclopentadienyl rings to avoid steric strain [C—Si—Si—C torsion angle = −179.0 (5)°]. The Si—Si bond length is 2.3444 (4) Å. The most notable intermolecular interactions in the molecular packing are C—H...π contacts that lead to the formation of wave-like supramolecular chains along thebaxis.

scholarly journals (E)-1-(1,3-Benzodioxol-5-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (1) ◽  
Author(s):  
Karthik Kumara ◽  
S. Naveen ◽  
A. Dileep Kumar ◽  
K. Ajay Kumar ◽  
N. K. Lokanath ◽  
...  
Keyword(s):  
Double Bond ◽  
Carbonyl Group ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Compound C ◽  
Benzene Rings ◽  
Olefinic Double Bond

In the title compound, C18H17NO3, the olefinic double bond adopts anEconformation. The molecule is nearly planar as indicated by the dihedral angle of 3.11 (6)° between the benzodioxole and benzene rings. The carbonyl group lies in the plane of the olefinic double bond and the benzodioxole ring. Thetransconformation of the C=C double bond in the central enone group is confirmed by the C=C—C—C torsion angle of −177.82 (14)°.

Structure of [μ-S2{Ru(PCy3)('S4')}2] · 2.5 THF ·0.5 Et2O Containing Homochiral Metal Complex Fragments ['S4'2- = 1,2-Bis(mercaptophenylthio)-ethane (2-)]

1999 ◽  
Vol 54 (9) ◽  
pp. 1122-1124 ◽  
Author(s):  
Dieter Sellmann ◽  
Frank W. Heinemann ◽  
Torsten Gottschalk-Gaudig
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Double Bond ◽  
Metal Complex ◽  
Title Compound ◽  
Direct Methods ◽  
Uv Spectrum ◽  
Triclinic Space Group ◽  
X Ray ◽  
Bond Character

A crystal of the title compound [μ-S2{Ru(PCy3)(′S4′)}2] · 2.5 THF · 0.5 Et2O (1 · 2.5 THF · 0.5 Et2O), grown from a THF/Et2O solution, was investigated by single-crystal X-ray analysis. 1 · 2.5 THF · 0.5 Et2O crystallizes in the triclinic space group P1̄ with a = 14.209(4), b = 15.390(4), c = 19.526(6) Å, α = 111.29(2), ß = 100.43(2), γ = 95.65(2)°, and Z = 2. The crystal structure was solved by direct methods (wR2= 0.1520 for 12565 reflections; R1 = 0.0507 for 9205 observed reflections). The molecular structure of 1 · 2.5 THF · 0.5 Et2O is characterized by a trans η1 -η1-S2 bridge connecting two homochiral [Ru(PCy3)(′S4′)] fragments. The S-S bond length of 1.982(2) Å and a mean Ru-S(bridge) distance of 2.234(2) Å indicate partial double bond character of these bonds. The RuSSRu unit in 1 · 2.5 THF · 0.5 Et2O is a chromophore as indicated by its UV spectrum and can be described by a delocalized 4c-6e 7π system.

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 (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.

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