The crystal and molecular structure of cobalt(III) sym-fac-N-(2-aminoethyl)-1,3-diaminopropane-(S)-aspartate perchlorate, sym-fac-[Co-(aepn)(S)-Asp]ClO4

1987 ◽  
Vol 52 (4) ◽  
pp. 949-956 ◽  
Author(s):  
Bohumil Kratochvíl ◽  
Jan Ondráček ◽  
Jana Ondráčková ◽  
Jiřina Soldánová ◽  
František Jursík ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Structural Parameters ◽  
Heavy Atom ◽  
Chair Conformation ◽  
Elementary Cell ◽  
Membered Ring ◽  
Reliability Factor ◽  
Anisotropic Temperature ◽  
Temperature Factors

The crystal and molecular structure of sym-fac-[Co-(aepn) (S)-Asp]ClO4 was solved by the heavy atom method. The positions of the nonhydrogen atoms and their anisotropic temperature factors were refined. On the basis of 1 514 observed reflection intensities, a final reliability factor value of R = 0.096 was obtained (wR = 0.101). The substance crystallizes in the orthorhombic system in the P212121 space group. The elementary cell contains four formula units and has dimensions of a = 704.0(6), b = 939.4(7), c = 2 369(2) pm. The secondary nitrogen atom of the triamine has S confuguration. The five-membered ring has the λ conformation and the six-membered ring the flattened chair conformation. Selected structural parameters indicate that facial coordination of N-2-aminoethyl-1,3-diaminopropane leads to decreased strain in the coordinated, slightly deformed octahedron than meridional coordination and also that the chelate rings of the triamine are conformationally dependent. The bond lengths and angles of the part formed by (S)-aspartic acid agree with the corresponding values in [Co-((S)-Asp)2]-.

The Crystal and Molecular Structure of sym-fac-(1,4,7-Triazaheptane)-(S)-aspartatocobalt(III) Diperchlorate Dihydrate

1994 ◽  
Vol 59 (5) ◽  
pp. 1052-1058 ◽  
Author(s):  
Jan Ondráček ◽  
Jana Ondráčková ◽  
Jaroslav Maixner ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Aspartic Acid ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Membered Ring ◽  
Boat Conformation ◽  
Hydrogen Atoms ◽  
Orthorhombic System ◽  
Anisotropic Temperature ◽  
Heavy Atom Method

The crystal and molecular structure of s-fac-[Co((S)-Asp)(dien)]ClO4 . HClO4 .2 H2O (dien = 1,4,7-triazaheptane) was solved by the heavy atom method. The position parameters of the non-hydrogen atoms and their anisotropic temperature parameters were refined based on 1 726 observed reflections with a final value of R = 0.073. The substance crystallizes in the orthorhombic system in the space group P212121, Z = 4, a = 8.506(1), b = 17.171(2), c = 13.277(1) Å. The structure involves hydrogen bonds between the O2, O4 and HN2 atoms of aspartic acid and the two molecules of water. The five-membered dien chelate rings take the asymmetric envelope conformations. The five-membered ring of (S)-aspartic acid possesses the symmetric envelope conformation whereas the six-membered ring exhibits the skew boat conformation.

The crystal and molecular structure of configurationally chiral unsym-fac-[N-(2-aminoethyl)-1,3-diaminopropane-(S)-aspartato]cobalt(III) perchlorate with dominating vicinal effect in its circular dichroism

1989 ◽  
Vol 54 (12) ◽  
pp. 3220-3229
Author(s):  
Jan Ondráček ◽  
Jaroslav Maixner ◽  
Bohumil Kratochvíl ◽  
Jana Ondráčková ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Chelate Ring ◽  
Heavy Atom ◽  
Membered Ring ◽  
Cd Spectra ◽  
Hydrogen Atoms ◽  
Orthorhombic System ◽  
Anisotropic Temperature ◽  
Heavy Atom Method

The crystal and molecular structure of unsym1-fac-Λ-(δ, chair)-(S)-[Co(aepn)(S)-Asp]ClO4(trans-6,6) was solved by the heavy atom method. The positions of the non-hydrogen atoms and their anisotropic temperature parameters were refined on the basis of 1 935 observed reflections, yielding values of R = 0.121 and wR = 0.117, affected by the undertermined position of the oxygen atoms in the ClO4-> anion. The substance crystallizes in the orthorhombic system with space group P212121; Z = 4, a = 9.664(1), b = 11.805(1), c = 13.966(2) Å. The secondary atom of the triamine has S configuration, the conformation of the five-membered chelate ring approaches that of the asymmetrical δ envelope and the six-membered ring has chair configuration. Both conformations are deformed. The donor atoms deviate from the defined planes and thus form further sources of chirality (λ) contributing to the optical activity of the isomer. These deviations lead to the similarity of the CD spectra of the isomers.

Crystal and Molecular Structure of the s-fac-[Co((S)-Asp)(medien)]ClO4 . H2O . HClO4 Isomer

1993 ◽  
Vol 58 (2) ◽  
pp. 335-342 ◽  
Author(s):  
Jan Ondráček ◽  
Jaroslav Maixner ◽  
Jana Ondráčková ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Chelate Ring ◽  
Complex Cation ◽  
Heavy Atom ◽  
Boat Conformation ◽  
Membered Chelate Ring ◽  
Anisotropic Temperature ◽  
Hydroxonium Cation ◽  
Heavy Atom Method

The crystal and molecular structure of s-fac-[Co((S)-Asp)(medien)]ClO4 . H2O . HClO4 was elucidated by the heavy atom method. The positional parameters of the nonhydrogen atoms and their anisotropic temperature parameters were refined based on 2 474 observed reflection with final values of R = 0.0603 and wR = 0.0616. The substance crystallized in the orthorhombic system in the space group P212121, Z = 4, a = 8.536(1), b = 13.378(1), c = 16.899(2) Å. The structure comprises layers of the complex cation which alternate with layers containing two perchlorate anions and one hydroxonium cation. The five-membered chelate ring of 4-methyl-1,4,7-triazaheptane exist in the asymmetric λ, δ envelope conformations and the N-CH3 group of the triamine has the exo orientation. The five-membered ring of (S)-aspartic acid assumes the symmetric envelope conformation, the six-membered chelate ring, the skew boat conformation.

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.

Flukicides. IV. Crystal and Molecular Structure of 3'-Chloro-4'(p-chlorophenoxy)-3,5-diiodo-salicylanilide (Rafoxanide)

1980 ◽  
Vol 33 (1) ◽  
pp. 203 ◽  
Author(s):  
A Sindt ◽  
M Mackay
Keyword(s):  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Carbonyl Oxygen ◽  
Aromatic Rings ◽  
Hydrogen Atoms ◽  
Molecular Hydrogen Bond ◽  
Anisotropic Temperature ◽  
Orthorhombic Crystals ◽  
Temperature Factors ◽  
Heavy Atom Method

Orthorhombic crystals of rafoxanide, C19H11Cl2I2NO3, belong to the space group Pca21 with a 23.234(2), b 8.980(2), c 9.582(2)Ǻ and Z 4. The structure was solved by the heavy-atom method from diffractometer data measured with Mo Kα radiation. Refinement with anisotropic temperature factors given to the non-hydrogen atoms converged at R 0.059 for the 2025 observed terms. The two aromatic rings of the salicylanilide moiety are almost coplanar with a dihedral angle of 11.2°, whereas they are approximately perpendicular to the plane of the phenoxy group. Weak inter-molecular hydrogen-bond-like interactions between the nitrogen and carbonyl oxygen, which involve a glide motif, link the molecules into ribbons extending along the c axis.

scholarly journals Crystal and molecular structure of (5S,8aS,9S)-9-hydroxy- 5-methyl- 4,6,7,8,8a,9-hexahydrothieno-[ 3,2-f] indolizin-5-ium iodide

2014 ◽  
Vol 7 (1) ◽  
pp. 34-37
Author(s):  
Vrábel Viktor ◽  
Sivý Július ◽  
Šafař Peter ◽  
Marchalín Štefan
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Chair Conformation ◽  
Membered Ring ◽  
Chiral Molecule ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
The Mean

Abstract The title compound, C11H16NOS・I, is chiral molecule with three stereogenic centres. The absolute configuration was assigned from the synthesis and confirmed by the structure determination. The central six-membered ring of the indolizine moiety adopts a half-chair conformation with atom displaced by 0.655 (2) A from the plane of the oder remaining five atoms. The pyrrolidine ring adopts an envelope conformation, with the greatest deviation from the mean plane of the ring being 0.646 (2) A for the bridgehead N atom. The crystal structure of the title compound is stabilized by O-H・・・I and C-H・・・O hydrogen bonds.

scholarly journals Crystal and molecular structure of aflatrem

2015 ◽  
Vol 71 (11) ◽  
pp. o867-o868
Author(s):  
Bruno N. Lenta ◽  
Jules Ngatchou ◽  
Patrice T. Kenfack ◽  
Beate Neumann ◽  
Hans-Georg Stammler ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Chair Conformation ◽  
Membered Ring ◽  
Compound C ◽  
Cyclohexene Ring

The crystal structure of the title compound, C32H39NO4, confirms the absolute configuration of the seven chiral centres in the molecule. The molecule has a 1,1-dimethylprop-2-enyl substituent on the indole nucleus and this nucleus shares one edge with the five-membered ring which is, in turn, connected to a sequence of three edge-shared fused rings. The skeleton is completed by the 7,7-trimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one group connected to the terminal cyclohexene ring. The two cyclohexane rings adopt chair and half-chair conformations, while in the dioxabicyclo[3.2.1]oct-3-en-2-one unit, the six-membered ring has a half-chair conformation. The indole system of the molecule exhibits a tilt of 2.02 (1)° between its two rings. In the crystal, O—H...O hydrogen bonds connect molecules into chains along [010]. Weak N—H...π interactions connect these chains, forming sheets parallel to (10-1).

Crystal and Molecular Structure of 4,4-Dimethyl-2,2-diphenyl-1,3-dioxa-4-azonia-2- boranatacyclopentane

1974 ◽  
Vol 52 (14) ◽  
pp. 2531-2541 ◽  
Author(s):  
Steven J. Rettig ◽  
James Trotter ◽  
W. Kliegel
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Van Der Waals ◽  
Direct Methods ◽  
Chair Conformation ◽  
Membered Ring ◽  
Full Matrix ◽  
Space Group ◽  
Bond Lengths

Crystals of 4,4-dimethyl-2,2-diphenyl-1,3-dioxa-4-azonia-2-boranatacyclopentane are orthorhombic, a = 17.043(3), b = 6.289(1), c = 13.024(2) Å, Z = 4, space group Pna21. The structure was determined by direct methods, and was refined by full-matrix least-squares procedures to R = 0.071 for 1100 reflections with I ≥ 3σ(I). Bond angles in the five-membered ring, which has a distorted half-chair conformation, range from 101.5(4) for OBO to 107.1(4)° for NOB. Bond lengths are: mean B—C, 1.632(8), B—O, 1.506(7) and 1.556(8), N—O, 1.409(5), C—O, 1.378(9), C—N, 1.467–1.509(7–10), mean C—C(aromatic), 1.395(25) Å. The structure consists of discrete molecules separated by normal van der Waals distances.

Crystal structures of medium ring compounds. Part III. The crystal and molecular structure of trans-anti-trans-4,5:9,10-biscyclohexano-1,3,6,8-tetraoxecane

1979 ◽  
Vol 57 (16) ◽  
pp. 2154-2158 ◽  
Author(s):  
Aris Terzis ◽  
T. Bruce Grindley
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Chair Conformation ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ring Compounds ◽  
R Value ◽  
Medium Ring

The crystal structure of trans-anti-trans-4,5:9,10-biscyclohexano-1,3,6,8-tetraoxecane (3) has been determined by X-ray diffraction. The crystals are monoclinic, a = 11.919(3), b = 17.330(7), c = 7.019(2) Å, β = 98.91(1)°, P21/c, with Z = 4. The structure was solved by application of the tangent formula and refined by large block least squares to a final R value of 0.060 (Rw = 0.058).The ten-membered ring is present in the crystal in a twist-chair-boat-chair conformation — one which has been calculated to be relatively unstable for cyclodecane. Possible reasons why 3 adopts this conformation are discussed.

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.

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