The molecular structure of 1-(2′-triphenylphosphonio-3′,3′,4′,4′-tetrafluorocyclo-butenyl) (3,3-difluorocyclobutene-2,4-dionate)•chloroform solvate

1982 ◽  
Vol 60 (16) ◽  
pp. 2065-2068 ◽  
Author(s):  
F. W. B. Einstein ◽  
T. Jones
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Title Compound ◽  
Monoclinic System ◽  
Pale Yellow ◽  
Compound C ◽  
Anionic Fragment

The title compound, C26F15O2F6P(0.5CHCl3) (A), crystallizes as pale yellow crystals in the monoclinic system C2/c with a = 29.624(6), b = 10.224(3), c = 18.576(4) Å; β = 116.26(2)°, Z = 8. On the basis of 1652 observed reflections (I ≥ 2.3σ(I)) in the range 3° ≤ 2θ ≤ 42° the structure was solved and refined by least-squares methods to R = 0.042 and shown to be a zwitterion consisting of a phosphonium cation and a delocalised anion. The bond parameters of the cation are normal; P—C distances range from 1.773(5)–1.786(5) Å and C—P—C angles range from 106.4(2)–111.7(2)°. Within the delocalised anionic fragment of the molecule C—C distances range from 1.388(7)–1.440(8) Å and C—O distances are 1.216(7) and 1.208(7) Å.

Determination of the structure of bis(propyldithiocarbamate)nickel(II)

1990 ◽  
Vol 55 (4) ◽  
pp. 1010-1014 ◽  
Author(s):  
Jiří Kameníček ◽  
Richard Pastorek ◽  
František Březina ◽  
Bohumil Kratochvíl ◽  
Zdeněk Trávníček
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Planar Configuration ◽  
Compound C ◽  
Heavy Atom Method

The crystal and molecular structure of the title compound (C8H16N2NiS4) was solved by the heavy atom method and the structure was refined anisotropically to a final R factor of R = 0.029 (wR = 0.037) for 715 observed reflections. The crystal is monoclinic, space group P21/c with a = 948.3(2), b = 776.9(2), c = 1 167.4(2) pm, β = 125.14(2)°, Z = 2. The molecule contains two four-membered NiSCS rings of approximately planar configuration with the Ni atom situated at a centre of symmetry. The molecules are arranged in chains along the c-axis of the unit cell.

3-Bromo-2-bromomethyl-1-phenylsulfonyl-1H-indole

2007 ◽  
Vol 63 (3) ◽  
pp. o1521-o1522
Author(s):  
P. Sakthivel ◽  
K. Sethusankar ◽  
P. Jai Sankar ◽  
P. S. Joseph
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Compound C ◽  
The Mean

The phenyl ring in the title compound, C15H11Br2NO2S, makes a dihedral angle of 81.8 (1)° with the mean plane of the indole system. The molecular structure is stabilized by C—H...O hydrogen bonds.

Crystal and molecular structure of di-o-anisylketone

1985 ◽  
Vol 63 (12) ◽  
pp. 3374-3377 ◽  
Author(s):  
C. Faerman ◽  
S. C. Nyburg ◽  
G. Punte ◽  
B. E. Rivero ◽  
A. A. Vitale ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Twist Conformation ◽  
Oxygen Atoms

The crystal and molecular structure of the title compound, C15H14O3, is described. Crystals are monoclinic, space group P21/n, a = 9.893(5), b = 10.719(5), c = 12.136(3) Å, β = 90.56(3)°. The molecule has a twist conformation and interactions between oxygen atoms of the methoxyl groups are thought to play some part in this.

scholarly journals (3E)-5-Chloro-3-(2-phenylhydrazinylidene)-1H-indol-2(3H)-one

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Viviane C. D. Bittencourt ◽  
Roberta M. F. C. Almeida ◽  
Adailton J. Bortoluzzi ◽  
Vanessa C. Gervini ◽  
Adriano Bof de Oliveira
Keyword(s):  
Molecular Structure ◽  
Free Energy ◽  
Title Compound ◽  
In Silico ◽  
Intramolecular Interaction ◽  
Compound C ◽  
Centroid Distance ◽  
The Ideal

The reaction between 5-cholroisatin and phenylhydrazine yields the title compound, C14H10ClN3O. The molecular structure deviates slightly from the ideal planarity, with an r.m.s. deviation of 0.1372 (12) Å for the non-H atoms. An N—H...O intramolecular interaction is observed, which supports anEconformation with respect to the C=N bond. In the crystal, molecules are linked by a pair of N—H...O interactions into an inversion dimer. The dimers are linked by weak C—H...Cl interactions, formng a tape structure along [101]. The tapes are also linked through a weak π–π interaction [centroid–centroid distance = 3.5773 (8) Å] into a layer parallel to (-111). Anin silicoevaluation of the title compound with a topoisomerase enzyme was performed and the global free energy of −26.59 kJ mol−1was found.

scholarly journals Synthesis, molecular structure and Hirshfeld surface analysis of (4-methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone

2018 ◽  
Vol 74 (12) ◽  
pp. 1800-1803
Author(s):  
S. Nagaraju ◽  
M. A. Sridhar ◽  
C.S. Pradeepa Kumara ◽  
M. P. Sadashiva ◽  
B. N. Lakshminarayana ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Triclinic Space Group ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Phenyl Rings ◽  
Layer Stacking

The title compound, C13H12O2S2, crystallizes in the triclinic space group P\overline{1}. The molecular structure is substantially twisted, with a dihedral angle of 43.70 (2)° between the 2-(methylsulfanyl)thiophene and 4-methoxyphenyl rings. In the crystal, molecules are linked through C—H...O interactions and form a bifurcated layer stacking along the b-axis direction and enclosing R 2 2(10) ring motifs. The phenyl rings are involved in π–π interactions with a centroid–centroid separation of 3.760 (2) Å. The Hirshfeld surfaces were studied and the contributions of the various intermolecular interactions were quantified.

scholarly journals 1-[3-(Morpholin-4-yl)propyl]-4-(3-nitrophenyl)spiro[azetidine-3,9′-xanthen]-2-one

2014 ◽  
Vol 70 (3) ◽  
pp. o369-o370 ◽  
Author(s):  
Ísmail Çelik ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Roghayeh Heiran ◽  
Namık Özdemir
Keyword(s):  
Hydrogen Bond ◽  
Least Squares ◽  
Benzene Ring ◽  
Title Compound ◽  
Chair Conformation ◽  
Ring System ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Morpholine Ring

The β-lactam (azetidin-2-one) ring of the title compound, C28H27N3O5, is nearly planar [maximum deviation = 0.010 (1) Å] and makes dihedral angles of 75.77 (5), 52.78 (9) and 88.72 (5)°, respectively, with the benzene ring, the least-squares plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation, and the xanthene ring system. In the crystal, C—H...O hydrogen-bond contacts connect neighbouring molecules into infinite zigzag chains running parallel to thebaxis.

scholarly journals 5-Benzoyl-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4,5-dihydrofuran-3-carbonitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1124-o1124 ◽  
Author(s):  
J. Suresh ◽  
R. Vishnupriya ◽  
P. Gunasekaran ◽  
S. Perumal ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Furan Ring ◽  
Crystal Packing ◽  
Compound C ◽  
Ring Motif

The furan ring in the title compound, C27H20N2O2, adopts a twisted conformation about thesp3—sp3bond. The molecular structure is stabilized by an intramolecular C—H...O interaction which generates anS(6) ring motif. The crystal packing is stabilized by N—H...O and C—H...O interactions generating centrosymmetricR22(18) andC(6) chain motifs, respectively. A weak C—H...π interaction is also observed.

scholarly journals Crystal structure ofO-ethylN-(ethoxycarbonyl)thiocarbamate

2015 ◽  
Vol 71 (10) ◽  
pp. o782-o783 ◽  
Author(s):  
Matthew J. Henley ◽  
Alex M. Schrader ◽  
Victor G. Young ◽  
George Barany
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Title Compound ◽  
Compound C ◽  
The One ◽  
Related Compounds ◽  
Centrosymmetric Dimers

The title compound, C6H11NO3S, provides entries to novel carbamoyl disulfanes and related compounds of interest to our laboratory. The atoms of the central O(C=S)N(C=O)O fragment have an r.m.s. deviation of 0.1077 Å from the respective least-squares plane. While several conformational orientations are conceivable, the crystal structure shows only the one in which the carbonyl and the thiocarbonyl moieties areantito each other across the central conjugated C—N—C moiety. Pairs of 2.54 Å N—H...S=C hydrogen bonds between adjacent molecules form centrosymmetric dimers in the crystal.

scholarly journals (E)-2-(4-Benzyloxy-2-hydroxybenzylidene)-N-methylhydrazinecarbothioamide

2014 ◽  
Vol 70 (2) ◽  
pp. o112-o113
Author(s):  
N. R. Sajitha ◽  
M. Sithambaresan ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Compound C ◽  
Benzene Rings

The molecule of the title compound, C16H17N3O2S, adopts anEconformation with respect to the azomethine C=N bond. The hydrazinecarbothioamide fragment is close to planar, with a largest deviation from the least-squares plane of 0.079 (2) Å for the hydrazide N atom. This fragment forms a dihedral angle of 9.43 (9)° with the central benzene ring. The benzene rings are inclined to one another by 67.55 (12)°. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond involving the azomethine N atom. In the crystal, molecules are linked through weak N—H...S and N—H...O hydrogen bonds into double ribbons along [010]. The crystal packing also features C—H...π interactions.

3-Benzylidene-8-methoxy-6-(prop-2-enyl)chroman-4-one

2007 ◽  
Vol 63 (11) ◽  
pp. o4248-o4248 ◽  
Author(s):  
R. Suresh ◽  
Charles C. Kanagam ◽  
P. R. Umarani ◽  
V. Manivannan ◽  
Orhan Büyükgüngör
Keyword(s):  
Molecular Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Compound C

In the title compound, C20H18O3, the phenyl ring makes a dihedral angle of 39.97 (4)° with the benzene ring of the chromanone unit. The molecular structure and the crystal packing are stabilized by weak intra- and intermolecular C—H...O interactions.

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