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 1,4-bis(1-oxa-4,10-dithia-7H-7-azonia cyclododecan-7-ylmethyl)benzene tetrachlorooxotetrahydrofuran molybdate(V) [C24H42N2O2S4]2+[MoOCl4(THF)]2–

1981 ◽  
Vol 59 (19) ◽  
pp. 2879-2882 ◽  
Author(s):  
Peter H. Bird ◽  
Wasantha A. Wickramasinghe
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Strong Interactions ◽  
Trans Conformation ◽  
Consecutive Reaction ◽  
Triclinic Space Group ◽  
Space Group ◽  
R Factor

The title compound is prepared by the consecutive reaction of MoOCl4, with THF and then the bismacrocyclic compound 1,4-bis(1-oxa-4,10-dithia-7-azacyclododecan-7-ylmethyl) benzene. The crystals are triclinic, space group [Formula: see text]a = 11.993(7), b = 13.196(8), c = 7.928(5) Å, α = 104.54(4), β = 94.89(3), γ = 81.59(1)°, V = 1199.9 Å3,Z = 1. The final R factor was 0.059 for 2846 reflections where I > 3σ(I). The compound is ionic with the macrocycles protonated on both the nitrogen atoms while the anions are octahedral [MoOCl4(THF)]− units. These units have the oxo group (Mo=O, 1.655(7) Å) trans to THF (Mo—O, 2.331(5) Å). The cations adopt a centrosymmetric trans conformation with no strong interactions with the molybdenum.

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 Crystal and Molecular Structure of Butorphanol Hydrogen Tartrate

1994 ◽  
Vol 59 (6) ◽  
pp. 1361-1367 ◽  
Author(s):  
Alexandr Jegorov ◽  
Roman Sobotík ◽  
Svetlana Pakhomova ◽  
Jan Ondráček ◽  
Jiří Novotný ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Triclinic Space Group ◽  
Space Group

The structure of butorphanol hydrogen tartrate {(9R,13S,14S)-(-)-17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-(-)-hydrogen tartrate} (C21H29NO2 .C4H6O6) was solved by direct methods and refined anisotropically to the R value of 0.029 for 2 069 observed reflections. The title morphine analogue crystallizes in the triclinic space group P1 with lattice parameters a = 7.620(1), b = 9.140(1), c = 9.591(1) Å, α = 105.48(1), β = 112.91(1), γ = 84.29(1)°, Z = 1. The butorphanol B ring possesses the 3E envelope conformation with small 3H2 distortion, C and D rings have a regular chair conformation. The intramolecular N17-H17...O2 hydrogen bond is observed in crystal structure of the title compound. The butorphanol and hydrogen tartrate molecules are joined together by means of O2-H(O2)...O7, O1-H(O1)...O7' and O3-H(O3)...O8" hydrogen bonds to form networks.

Crystal and molecular structure of the m-bromobenzoate derivative of bisnorquassin

1970 ◽  
Vol 48 (2) ◽  
pp. 307-311 ◽  
Author(s):  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The molecular structure of the m-bromobenzoate derivative of bisnorquassin, C27H27O7Br, has been determined by the heavy atom method. The compound crystallizes in the orthorhombic system, space group P212121, with unit cell dimensions a = 20.09 ± 0.02 Å, b = 14.63 ± 0.02 Å, c = 8.06 + 0.01 Å and 4 molecules in the unit cell. Final atomic parameters have been obtained from a blockdiagonal least-squares refinement using anisotropic temperature parameters. The final agreement residual for 1665 observed reflections is R = 0.107.The structure of bisnorquassin previously proposed by Findlay and Cropp, on the basis of spectroscopic and chemical evidence, is shown to be essentially correct.

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.

The Crystal and Molecular Structure of 3-Chloro-3-deoxy-1,2;5,6-di-O-isopropylidene-β-D-idose

1972 ◽  
Vol 50 (1) ◽  
pp. 93-98 ◽  
Author(s):  
F. W. B. Einstein ◽  
K. N. Slessor
Keyword(s):  
Molecular Structure ◽  
Furan Ring ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
R Factor ◽  
A Cell ◽  
The Mean ◽  
Least Squares Techniques

The crystal and molecular structure of 3-chloro-3-deoxy-1,2;5,6-di-O-isopropylidene-β-D-idose has been determined from three dimensional X-ray data collected by counter methods. The structure was refined by full-matrix least-squares techniques to a conventional R factor of 5.7% for the 817 observed reflections. The compound crystallizes in the orthorhombic space group P212121 with four molecules in a cell of dimensions a = 9.744(6), b = 26.76(2), c = 5.403(3) Å.The structure analysis has served to confirm the site of halogenation and that it occurs stereospecifically. The conformation of the furan ring is an envelope arrangement with C(4) displaced from the mean plane.

The crystal and molecular structure of 2,2-dimethyl-4,4,6,6-tetrafluorocyclotriphosphazene

1981 ◽  
Vol 59 (15) ◽  
pp. 2364-2367 ◽  
Author(s):  
A. Wallace Cordes ◽  
Paul N. Swepston ◽  
Richard T. Oakley ◽  
Norman L. Paddock ◽  
T. N. Ranganathan
Keyword(s):  
Molecular Structure ◽  
Perturbation Theory ◽  
Title Compound ◽  
Electron Distribution ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Mirror Plane ◽  
Bond Lengths ◽  
Plane Normal ◽  
The Mean

Crystals of the title compound are orthorhombic, a = 7.387(1), b = 8.502(2), c = 14.662(2) Å, Z = 4, space group Pnma. The structure was solved by direct methods and refined by least-squares procedures to a final R of 0.058, Rw = 0.097 for the 530 reflections with I > 3σ(I). The P3N3 ring is slightly but significantly non-planar with a crystallographically-imposed mirror plane normal to the ring, and the PN bond lengths in order from the PMe2 group are 1.601(7), 1.552(7), and 1.560(6) Å. The ring angles are 114.0(4)°, (PMe2); 120.0(4)°, PF2; 123.2(5)°, N(3); 119.6(5)°, N(4). The mean exocyclic bond lengths are P—C, 1.77(1), P—F, 1.522(6), and the exoangles are 107.4(4)° (PMe2) and 97.2(3)°, (PF2). The bond lengths within the ring are well described in terms of simple perturbation theory, but comparison with the structures of other molecules shows the importance of factors other than π-electron distribution.

Crystal and molecular structure of 4α-t-Butylcyclohexane-1β,2β-diol

1972 ◽  
Vol 25 (10) ◽  
pp. 2117 ◽  
Author(s):  
MD Brice ◽  
BR Penfold ◽  
WT Robinson
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Chair Conformation ◽  
Intensity Data ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Full Matrix ◽  
X Ray ◽  
R Factor ◽  
Least Squares Techniques

The crystal and molecular structure of 4α-t-butylcyclohexane-1β,2,β-diol, C10H20O2, has been determined by X-ray diffraction methods. The compound crystallizes in the triclinic space group Pi with 4 molecules in a unit cell of dimensions a = 12.268, b = 15.921, c = 6.322�, α = 82.53, β = 114.45, γ = 111.13�. The intensity data were measured by counter methods using Cu Kα radiation; the structure was solved by means of the tangent formula, and was refined using full matrix least-squares techniques to a final R-factor of 0.063 for 1199 reflections. The crystal structure consists of two sets of crystallographically non-equivalent molecules hydrogen-bonded to form discrete chains parallel to the c axis. The cyclohexane rings are in the chair conformation.

Crystal and molecular structure of CuSiF6•4H2O

1969 ◽  
Vol 47 (20) ◽  
pp. 3859-3861 ◽  
Author(s):  
M. J. R. Clark ◽  
J. E. Fleming ◽  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Fluorine Atom ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Space Group ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Atomic Parameters

The structure of CuSiF6•4H2O has been shown to consist of chains of [Cu(H2O)4F2] and [SiF6] octahedra linked through a common fluorine atom. The space group is monoclinic P21/a, with cell dimensions a = 7.22 ± 0.01 Å, b = 9.64 ± 0.01 Å, c = 5.36 ± 0.01 Å and β = 105.2 ± 0.3°. There are 2 molecules in the unit cell and the copper and silicon atoms occupy centers of symmetry. Atomic parameters have been obtained from a block diagonal least squares refinement using anisotropic temperature parameters. The final agreement residual for 574 observed reflections is R = 0.083.

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