Stereochemical basis of anticonvulsant drug action. VI. Crystal and molecular structure of diphenylsilanediol

1977 ◽  
Vol 55 (20) ◽  
pp. 3631-3635 ◽  
Author(s):  
J. Keith Fawcett ◽  
Norman Camerman ◽  
Arthur Camerman
Keyword(s):  
Molecular Structure ◽  
Phenyl Ring ◽  
Anticonvulsant Activity ◽  
Crystal And Molecular Structure ◽  
Anticonvulsant Drug ◽  
Drug Action ◽  
Asymmetric Unit ◽  
Triclinic Space Group ◽  
Fourier Methods ◽  
Cell Dimensions

The crystal and molecular structure of diphenylsilanediol, a compound with recently demonstrated anticonvulsant activity, has been determined and its stereochemistry compared with other antiepileptics. Crystals of diphenylsilanediol are triclinic, space group [Formula: see text] with cell dimensions a = 9.912, b = 15.048, c = 14.519 Å, α = 120.83,β = 99.95, γ = 100.84°, Z = 6 molecules per cell (3 molecules per asymmetric unit). The structure was determined by Patterson and Fourier methods and refined to a final discrepancy value R = 0.034. The phenyl ring planes in the molecule are rotated by 80° with respect to each other, and the hydroxyl oxygen atoms are 2.66 Å apart. The molecular parameters help to delineate limits of stereochemical variation in these molecules with retention of anticonvulsant activity.

The Stereochemical Basis of Anticonvulsant Drug Action. V. The Crystal and Molecular Structure of Sulthiame

1975 ◽  
Vol 53 (14) ◽  
pp. 2194-2198 ◽  
Author(s):  
Arthur Camerman ◽  
Norman Camerman
Keyword(s):  
Molecular Structure ◽  
Carbonic Anhydrase ◽  
Molecular Conformation ◽  
Crystal And Molecular Structure ◽  
Anticonvulsant Drug ◽  
Anticonvulsant Drugs ◽  
Orthorhombic Space Group ◽  
Fourier Methods ◽  
Cell Dimensions ◽  
Sulfonamide Group

The crystal and molecular structure of sulthiame, (N-[4′-sulfamylphenyl]-l,4-butansultam), one of a series of carbonic anhydrase inhibitors that have gained wide use as antiepileptic agents, has been determined in order to compare the stereochemistry of this compound to that of other antiepileptics. Crystals of sulthiame are orthorhombic, space group Pca21; with cell dimensions a = 8.267, b = 17.750, c = 8.651 Å. The structure was determined by Patterson and Fourier methods and refined to a final R value of 0.039.Sulthiame molecular conformation differs markedly from that of diphenylhydantoin and other anticonvulsant drugs, suggesting a different mechanism of action for this compound. If the sulfonamide group is removed from sulthiame, however, the resulting molecule, although no longer a carbonic anhydrase inhibitor, does retain weak antiepileptic activity and does bear a weak conformational resemblance to the other noncarbonic anhydrase inhibitor anticonvulsant drugs.

The crystal and molecular structure of chlorotriphenyl(isoquinolinium-1-carboxylato)tin(IV)

1995 ◽  
Vol 73 (9) ◽  
pp. 1436-1443 ◽  
Author(s):  
Frank E. Smith ◽  
Lian Ee Khoo ◽  
Lian Sai Chia ◽  
Rosemary C. Hynes
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Chlorine Atom ◽  
Fungicidal Activity ◽  
Crystal And Molecular Structure ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Dimensions ◽  
Triphenyltin Chloride

The synthesis and crystal structure of the 1:1 complex formed between triphenyltin chloride and isoquinoline-1-carboxylic acid ([Ph3SnCl:C10H7NO2]) is described. The tin(IV) atom is found to be five coordinate, being bound to three phenyl groups, the chlorine atom, and an oxygen from isoquinoline-1-carboxylic acid. The geometry around the tin atom is that of a trigonal bipyramid, with the three phenyl groups occupying the equatorial positions, and the apical sites taken by the chlorine atom and a carboxyl oxygen from the isoquinoline-1-carboxylic acid. The crystals are triclinic, space group [Formula: see text] with a = 17.932(12) Å, b = 17.935(15) Å, c = 18.686(12) Å, α = 63.16(5)°, β = 81.70(6)°, γ = 68.45(6)°, V = 4986(6)(10) Å3Z = 8, and Dcalc = 1.486 Mg m−3 The final residual is RF = 0.050, on 8375 reflections with Inet > 2.5σ(Inet). Two of the cell dimensions are equivalent and there are four molecular units in the unit cell, so precautions are described for ensuring that correct space-group determination had been made and that some concealed symmetry in the final structure had not been overlooked. Keywords: triorganotin, complex, isoquinoline-1-carboxylic acid, fungicidal activity.

Crystal and Molecular Structure and Properties of Tetrasodium[Bis { (µ-isothiocyanato-N,S)(N-salicylidene-β-alaninato) } dicuprate(II)] Dithiocyanate Tetrahydrate

1992 ◽  
Vol 47 (11) ◽  
pp. 1565-1570 ◽  
Author(s):  
V. Kettmann ◽  
J. Krätsmár-Šmogrovič ◽  
O. Švajlenová ◽  
M. Žemlička
Keyword(s):  
Molecular Structure ◽  
Binuclear Complex ◽  
Complex Anion ◽  
Crystal And Molecular Structure ◽  
Structure And Properties ◽  
Epr Spectrum ◽  
Triclinic Space Group ◽  
Coordination Environment ◽  
Cell Dimensions ◽  
Na Ions

The binuclear antiferromagnetically superexchange-coupled aquabis(N-salicylidene-β-alaninato)dicopper(II) monohydrate reacts with NaSCN to yield a complex cuprate(II) of stoichiometry Na2Cu(sal-β-ala)(NCS)2 · 2 H2O. The compound has a magnetic moment μ/eff = 1.85. μΒ (Τ = 295 K), and an axial EPR spectrum with g11 > g⊥.The crystal and molecular structure of the title compound has been determined and refined to R = 0.055 (Rw = 0.062) for 1535 observed reflections, [I > 2σ(I)]. The crystals are triclinic, space group P1̅, with cell dimensions: a = 6.989(3), b = 10.445(5), c = 12.692(6)Å; α = 84.88(5), β = 70.13(4), and γ = 86.72(6)°, V = 869 Å3; Z = 2. The coordination environment of the Cu(II) atom is axially distorted square pyramidal (4 + 1). The basal plane of the pyramid is formed by the 01, Ν 1, and O 2 donor atoms of the tridentate sal-β-ala(2—) Schiff base ligand and by the N 2 atom of the additional NCS(1—) ligand. The apex of the pyramid is occupied by the weakly contacting S l′ atom of the bridging —NCS— ligand, Cu—S 1′ = 2.933(2) Å, thereby giving rise to [Cu2(sal-β-ala)2(μ-NCS)2]2- centrosymmetric binuclear complex anion. The remaining components of the crystal structure are SCN- (uncoordinated to Cu2+), Na+ ions, and H2O molecules.

Crystal and molecular structure of Octacarbonylbis(diphenylarsino)-methanedimanganese(0)

1983 ◽  
Vol 36 (4) ◽  
pp. 683 ◽  
Author(s):  
BF Hoskins ◽  
RJ Steen
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Parent Compound ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Fourier Methods ◽  
X Ray

The crystal structure of the complex Mn2(CO)8(dam) (dam = Ph2AsCH2AsPh2) has been determined by three-dimensional X-ray diffraction methods. The crystals are triclinic, space group P1, with a 11.191(1), b 16.498(5), c 9.455(1) �, a 93.64(2), β 109.08(2), γ 89.36(2)� and contain two discrete, binuclear molecules of Mn2(CO)8(dam) per unit cell. The structure, solved by direct and Fourier methods, was refined by a least-squares procedure to R and Rw of 0.065 and 0.082 respectively for 1907 independent, statistically significant reflections collected by counter methods. The feature of particular interest in this compound is the accommodation of the bridging bidentate dam ligand [As.. .As separation 3.242(2) �] across a shorter Mn�-Mn� bond [2.962(3) �] which constrains the molecule so that a much less staggered configuration of the two manganese coordination octahedra is observed relative to the parent compound Mn2(CO)10, the rotation of the two equatorial planes in the former being 30�.

The crystal and molecular structure of tetraphenylarsonium Tetrakis(benzenethiolato)oxomolybdate(V)

1978 ◽  
Vol 31 (11) ◽  
pp. 2423 ◽  
Author(s):  
JR Bradbury ◽  
MF Mackay ◽  
AG Wedd
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Basal Plane ◽  
Crystal And Molecular Structure ◽  
Triclinic Space Group ◽  
R Factor ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
The Mean ◽  
Temperature Factors

Crystals of the title compound, Ph4As+ [MoO(SPh)4]-, belong to the triclinic space group Pī with cell dimensions a 12.623(8), b 14.295(7), c 14.301(9) Ǻ, α 94.43(4), β 111.43(5), γ 65.70(4)° and Z2. The structure has been refined with diffractometer data measured with Mo Kα radiation to give a conventional R factor of 0.056 for 3215 unique terms. The Mo, As, S and O atoms were refined with anisotropic temperature factors and the C atoms with isotropic factors. The square- pyrimidal [MoO(SPh)4]- anion has the Mo atom lying 0.82 Ǻ from the basal plane of the four S atoms with Mo-O 1.699(9) Ǻ, the mean Mo-S bond lengths 2.403(5) Ǻ and the mean S...S distance 3.20(3) Ǻ. The geometry about the As atom in the Ph4As+ cation is regular tetrahedral, the mean As-C bond length being 1.91(1) Ǻ.

The crystal and molecular structure of tris(pentamethylenedithiocarbamate) chromium(III)-chloroform (1 : 2)

1981 ◽  
Vol 46 (1) ◽  
pp. 6-19 ◽  
Author(s):  
Viktor Kettman ◽  
Ján Garaj ◽  
Jaroslav Majer
Keyword(s):  
Molecular Structure ◽  
Structural Analysis ◽  
Crystal And Molecular Structure ◽  
Analysis Method ◽  
Complex Molecules ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Cell Dimensions ◽  
Crustal Density ◽  
Unit Cell Dimensions

The crystal and molecular structure of [Cr(S2CN(CH2)5)3].2 CHCl3 was found by the X-ray structural analysis method. The value R 0.090 was found for 1 131 observed independent reflections. The substance crystallizes in a space group of symmetry P212121 with the following unit cell dimensions: a = 0.8675 (6), b = 1.815(2), c = 2.155(3) nm. The experimentally observed crustal density was 1.48 Mgm-3 and the value calculated for Z = 4 was 1.51 Mgm-3. The CrS6 coordination polyhedron has the shape of a trigonally distorted octahedron, where the D3 symmetry is a approximately retained. The degree of trigonal distortion expressed as the projection of the chelate S-Cr-S angle onto the plane perpendicular to the C3 pseudo axis is Φ = 41.7° (Φ = 60° for an octahedron). The skeleton of the structure formed by the complex molecules contains channels filled with chloroform molecules. The specific type of complex-chloroform interaction consists of the formation of hydrogen bonds of the chloroform protons with the fully occupied pπ-orbitals of the sulphur atoms in the coordination polyhedra. The low stability and crystal decomposition can be explained by loss of chloroform from the channels.

scholarly journals The crystal and molecular structure of the bis(N,N,N′,N′-tetramethylethanediamine) adduct of I(Br)InInBr2, In2Br3I•2C6H16N2, an indium–indium bonded molecule

1984 ◽  
Vol 62 (3) ◽  
pp. 601-605 ◽  
Author(s):  
Masood A. Khan ◽  
Clovis Peppe ◽  
Dennis G. Tuck
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Orthorhombic Space Group ◽  
Trigonal Bipyramidal ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Distorted Trigonal Bipyramidal

The crystal structure of the title compound has been determined by the heavy atom method. The crystals are orthorhombic, space group Pbca, with unit cell dimensions a = 22.795(3) Å, b = 17.518(2) Å, c = 12.396(3) Å, Z = 8; R = 0.0409 for 1527 unique "observed" reflections. The structure is disordered, with each halogen site (X) occupied by 75% Br, 25% I. The molecule consists of two X2(tmen)In units (tmen = N,N,N′,N′-tetramethylethanediamine) with distorted trigonal bipyramidal geometry, joined by an In—In bond 2.775(2) Å in length.

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