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.

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.

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.

scholarly journals The crystal and molecular structure of 2,3,12,13-tetrathia[4,4]metacyclophane

1983 ◽  
Vol 61 (7) ◽  
pp. 1603-1607 ◽  
Author(s):  
Kathy A. Beveridge ◽  
Gordon W. Bushnell ◽  
Reginald H. Mitchell
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Torsion Angles ◽  
X Ray ◽  
Compound C ◽  
Benzene Rings

Conformations in a variety of cyclophane structures are discussed, as determined by X-ray diffraction in crystals and by 1Hmr in solution. Established nomenclature is brought forward (syn/anti and synclinal/anticlinal) and used to deal with an intermediate case which has been examined by both techniques. The crystal and molecular structure of the title compound, C16H16S4, is determined and refined to R = 0.0497. The crystal is orthorhombic, space group Pbca, a = 16.593(2), b = 10.018(2), c = 19.407(3) Å at 25(2) °C, Z = 8, Dcalc = 1.386 g cm−3. The molecular conformation in the crystal is anticlinal with a dihedral angle between the benzene rings of 101°. The benzene rings are displaced laterally by 0.727 Å and the sequence of torsion angles is similar in the two bridging chains.

The crystal and molecular structure of trans-chloro(3-hydroxypropyl-N,N-dimethylaininocarbene)-bis(dimethylphenylphosphine)platinum(II) hexafluorophosphate

1978 ◽  
Vol 56 (12) ◽  
pp. 1602-1609 ◽  
Author(s):  
Robert F. Stepaniak ◽  
Nicholas C. Payne
Keyword(s):  
Molecular Structure ◽  
Bond Length ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
R Factor ◽  
Square Planar ◽  
Cell Dimensions ◽  
Cation Coordination

The crystal and molecular structure of trans-chloro(3-hydroxypropyl-N,N-dimethylaminocarbene)bis(dimethylphenylphosphine)platinum(II) hexafluorophosphate has been determined from three-dimensional X-ray data collected on an automated four circle diffractometer using CuKα radiation. The compound crystallizes in the orthorhombic space group Pna21, with Z = 4, and cell dimensions a = 14.403(2), b = 12.631(2), and c = 16.151(2) Å. Full matrix least-squares refinement on F gave a final conventional R factor of 0.047 for 3442 observations with I > 3σ(I). The cation coordination geometry is square planar, with the carbene ligand lying approximately perpendicular to the plane. The Pt—Cl bond length is 2.356(4) Å and the Pt—C(carbene) distance is 1.978(12) Å. The C(carbene)—N bond length is 1.293(16) Å. These dimensions are discussed in terms of the trans influences of the carbene and chloride ligands and the bonding in the carbene species.

Crystal and molecular structure of two C-phenyl pentitol derivatives

1978 ◽  
Vol 56 (23) ◽  
pp. 2915-2921 ◽  
Author(s):  
Douglas C. Rohrer ◽  
Jean-Claude Fischer ◽  
Derek Horton ◽  
Wolfgang Weckerle
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Coupling Constants ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Cell Dimensions ◽  
Palladium Catalyzed ◽  
Discrepancy Index

Grignard addition of phenylmagnesium bromide to 3,5-O-benzylidene-1-deoxy-D-erythro-2-pentulose (1) affords C-phenyl branched-chain pentitols having exclusively either the D-arabino (2) or D-ribo (5) stereochemistry according to the mode of substitution of 1. In order to determine the chirality of these products conclusively, the crystal and molecular structure of the unsubstituted pentitol 6 (from 2) has been determined. Crystals of 1-deoxy-2-C-phenyl-D-arabinitol (6; C11H16O4) are orthorhombic, space group P212121, with cell dimensions a = 8.9420(6), b = 18.910(1), c = 6.4263(6) Å, and Z = 4. The structure was solved by multi-solution direct methods and refined to a final discrepancy index of 5.6%. The molecule has an extended, planar zigzag conformation with the phenyl ring nearly perpendicular to this plane. Compound 6 forms one intramolecular (between 2-OH and O-4) and three intermolecular hydrogen bonds. Palladium-catalyzed hydrogenolysis of the 2-phenylcarbamate of 2 results in deoxygenation of the benzylic center with complete-inversion of configuration, as established by crystal-structure determination of the product 7. Crystals of 2(S)-4-O-acetyl-3,5-O-benzylidene-1,2-dideoxy-2-C-phenyl-D-erytro-pentitol (7; C20H22O4) are monoclinic, space group C2, with cell dimensions a = 19.102(1), b = 6.1925(5), c = 16.098(1) Å, β = 108.325(9)°, and Z = 4. The structure was solved by multi-solution direct methods and refined to a final discrepancy index of 5.9%. The molecule has an almost ideal planar, zigzag backbone conformation which incorporates the 1,3-dioxane ring. Comparison of the conformation observed in the crystal with that calculated from proton–proton coupling constants shows good agreement

Kristall- und Molekülstruktur eines „linearen“ Festkörpers mit drei verschiedenen Metallsträngen: [Pt(dapn)2] [Pt(dapn)2Br2] [(Cu3Br5)2] (dapn = 1.2-Diaminopropan)/Crystal and Molecular Structure of a Linear Chain Solid with Three Different Metal Chains: [Pt(dapn)2][Pt(dapn)2Br2][(Cu3Br5)2] (dapn = 1,2-diaminopropane)

1978 ◽  
Vol 33 (11) ◽  
pp. 1263-1266 ◽  
Author(s):  
H. J. Keller ◽  
R. Martin ◽  
U. Traeger
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Linear Chain ◽  
Orthorhombic Space Group ◽  
Fourier Methods ◽  
Space Group

AbstractThe compound {[Pt(dapn)2][Pt(dapn)2Br2]}(Cu3Br5)2, which was prepared by oxidation of Pt(dapn)2Br2 with CuBr2, crystallizes in the orthorhombic space group Bmmb (D2h17), a = 5.617(4) Å, b = 16.206(6) Å, c = 22.00(1) Å, Z = 2. The experimentally determined density is 3.22 g · cm-3 (calculated 3.40). The structure has been determined by Patterson and Fourier methods from single crystal diffractometer data and refined by least squares to R = 0.085 for 485 independent reflections. Crystals of the title compound contain halide-bridged copper and platinum chains.

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.

Kristall- und Molekülstruktur von 2-[3-(N,N-Diethylammonium)propylimino]-2-phenyl-dithioacetat / Crystal and Molecular Structure of 2-[3-(N,N-Diethylammonium)propylimino]-2-phenyl-dithioacetate

1995 ◽  
Vol 50 (1) ◽  
pp. 81-85 ◽  
Author(s):  
Frank W. Heinemann ◽  
Helmut Hartung ◽  
Nadja Maier
Keyword(s):  
Molecular Structure ◽  
Hydrogen Atom ◽  
Structure Determination ◽  
Crystal And Molecular Structure ◽  
Amino Nitrogen ◽  
Orthorhombic Space Group ◽  
Imino Nitrogen ◽  
X Ray ◽  
Lattice Constants

The title compound, formed by the reaction of acetophenone with 3-diethylamino-1-propylamine and sulfur, crystallizes in the orthorhombic space group P212121 (Z = 4) with lattice constants a = 818.1(2) pm, b = 1225.1(2) pm and c = 1622.4(4) pm. The characterization of the molecule as a zwitterion is established by the observed bond parameters. Both spectroscopic investigations and the results of the X-ray structure determination show that a hydrogen atom is bonded to the amino nitrogen rather than to the imino nitrogen.

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