Crystal structure of Tetracarbonyl(2,3-η-1,4-dihydro-1,4-epoxynaphthalene)iron(0)

1977 ◽  
Vol 30 (10) ◽  
pp. 2153 ◽  
Author(s):  
CL Raston ◽  
D Wege ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Least Squares ◽  
Coordination Number ◽  
Title Compound ◽  
Electronic Effect ◽  
Molecular Geometry ◽  
Trigonal Bipyramidal ◽  
Independent Molecules ◽  
The Stability

The crystal structure of the title compound, [Fe(CO)4(C10H8O)], has been determined at 295 K from diffractometer data, and refined by least squares to a residual of 0.073 for 2990 ?observed? reflections. Crystals are triclinic, Pī, a 22.980(6), b 9.385(3), c 6.313(2) Ǻ, α 85.22(3), β 87.67(3), γ 79.48(3)�, Z4. The two independent molecules in the same cell differ only trivially in their geometries, the coordination number about the metal being essentially five: four carbonyls and the ethylene double bond in a pseudo-trigonal-bipyramidal arrangement. From distortions observed within the molecular geometry as a result of steric interactions between the epoxide oxygen and the nearby axial carbonyl, it clearly emerges that the stability of the present derivative relative to that of methylene bridged ligands is simply a consequence of the greatly increased stereochemical interaction of the latter and not of any electronic effect.

Crystal structure of Tetracyclo[5,3,1,12,6,04,9]dodecane (iceane)

1977 ◽  
Vol 30 (8) ◽  
pp. 1837 ◽  
Author(s):  
DPG Hamon ◽  
CL Raston ◽  
GF Taylor ◽  
JN Varghese ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Rigid Body ◽  
Least Squares ◽  
Title Compound ◽  
Molecular Geometry ◽  
Thermal Motion ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray ◽  
Hexagonal Close Packed

The crystal structure of the title compound, C12H18, has been determined at 295 K by X-ray diffraction and refined by full-matrix least squares to a residual of 0.049 for 216 ?observed? reflections; molecular geometry has been corrected for the effects of thermal motion using a rigid body approximation. Crystals are hexagonal, P63/m, a = 6.582(1), c = 11.843(3) Ǻ, Z = 2, the molecules occupying a hexagonal close- packed array.

Crystal structure of (Z)-Cembr-4-ene-15,19,20-triol

1977 ◽  
Vol 30 (12) ◽  
pp. 2723 ◽  
Author(s):  
EN Maslen ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Single Crystal ◽  
Least Squares ◽  
Structure Determination ◽  
Title Compound ◽  
X Ray Diffraction ◽  
Relative Configuration ◽  
Macrocyclic Ring ◽  
X Ray

The crystal structure of the title compound, CZOH3803 [compound (1) in ref.'], has been determined by single-crystal X-ray diffraction at 295(1) K and refined by least squares to a residual of 0.045 for 954 'observed' reflections. Crystals are monoclinic, P2', a 9.281(2), b 17.798(6), c 6.417(1) A, B 93.81(3)", Z 2. The structure determination establishes the relative configuration of the chiral centres within the 14-membered macrocyclic ring and shows the double bond to have the unusual (Z) configuration.

Crystal structure of cis-Tetracarbonylbis(chloromercury)iron

1976 ◽  
Vol 29 (9) ◽  
pp. 1905 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
SB Wild
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Diffraction Data ◽  
Title Compound ◽  
Direct Methods ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound has been determined by direct methods from X-ray diffraction data and refined by least squares to a residual of 0.071 for 2647 'observed' reflections. Crystals are monoclinic, C2/c, a = 36.81(1), b = 11.181(2), c = 20.369(5) �, β = 95.28(3)�, Z = 32. There are four independent molecules in the asymmetric unit, all with the cis disposition of ligands (<Fe-Hg), 2.498 �; <Hg-Fe-Hg), 80.9�); in one of the molecules one of the carbonyl sites is occupied by a more substantial moiety, possibly a result of partial occupancy of HgCl as a result of disorder or decomposition.

Crystal structure of fac-Tris(pentane-2,3,4-trione 3-oximato)cobalt(III)

1978 ◽  
Vol 31 (11) ◽  
pp. 2437 ◽  
Author(s):  
BN Figgis ◽  
CL Raston ◽  
RP Sharma ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Bidentate Ligands ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound has been determined by single-crystal X-ray diffraction at 295 K and refined by least squares to a residual of 0.058 for 2363 'observed' reflections. Crystals are triclinic, Pī, Z 4, a 15.517(8), b 11.772(7), c 11.282(7) Ǻ, α 112.10(4), β 94.80(3), γ 90.60(4)°. <Co-N, O>| distances are 1.883, 1.925 Ǻ respectively, the disposition of the three bidentate ligands within each of the two independent molecules being fac.

scholarly journals Crystal structure of 2-[(E)-4-benzyloxy-2-hydroxybenzylidene]-N-cyclohexylhydrazinecarbothioamide acetonitrile hemisolvate

2014 ◽  
Vol 70 (9) ◽  
pp. o987-o988 ◽  
Author(s):  
N. R. Sajitha ◽  
M. Sithambaresan ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Solvent Molecule ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C21H25N3O2S·0.5C2H3N, contains two independent molecules with almost similar structural properties along with a solvent molecule of acetonitrile. The compound exists in theEconformation with respect to the azomethine C=N double bond. The hydrazinecarbothioamide moieties in both independent molecules are almost planar [maximum deviations of 0.013 (2) and 0.007 (2) Å]. The molecular conformation is stabilized in each case by an intramolecular N—H...N hydrogen bond. In the crystal, pairs of N—H...S hydrogen bonds link each of the independent molecules into inversion dimers. The dimers are interconnected by means of three C—H...π interactions.

Crystal structure of Iodobis(1,10-phenanthroline)copper(II) iodide octasulphur

1977 ◽  
Vol 30 (9) ◽  
pp. 1965 ◽  
Author(s):  
TW Hambley ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Significant Interaction ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Trigonal Bipyramidal ◽  
Pass Through

The crystal structure of the title compound, [Cu(C12H8N2)2I]I,S8, has been determined by X-ray diffraction at 295(1) K and refined by least squares to R 0.066 (2031 ?observed? reflections). ��� Crystal data: orthorhombic, Pbcb, a 7.984(5), b 16.690(4), c 22.986(12) Ǻ, Z 4. ��� The structure comprises five-coordinate trigonal bipyramidal [Cu(phen)2I]+ cations (I equatorial) lying on the 2 axes parallel to a which pass through the Cu-I bonds, together with iodide anions, and lattice S8 molecules, also lying on 2 axes but parallel to b. In the cation, Cu-I is 2.672(3), Cu-N (equatorial) 2.10(1) and Cu-N (axial) 2.00(1) Ǻ. S-S ranges from 2.004(7) to 2.059(7). There appears to be no significant interaction between the octasulphur molecules and any other species.

Crystal Structure and Chirality of the Ansamycin Antibiotic Actamycin

1991 ◽  
Vol 44 (5) ◽  
pp. 655 ◽  
Author(s):  
TW Hambley ◽  
V Parthasarathi ◽  
RW Rickards ◽  
GB Robertson
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Least Squares ◽  
Absolute Configuration ◽  
Torsion Angle ◽  
Title Compound ◽  
Intermolecular Hydrogen Bonding ◽  
Triclinic Space Group ◽  
Relative Stereochemistry

The structure of the title compound has been determined from diffractometer data recorded, initially, at 294 K and, subsequently, at 168 K. Crystals are triclinic, space group P1 with (168 K values in square brackets) a 16.080(2) [15.934(2)], b 15.958(2) [15.880(2)], c 8.443(2)Ǻ [8.233(1)Ǻ], α 85.55(1) [86.04(1)],β 82.65(1) [82.56(1)],γ 85.00(1)° [84.73(1)°], and contain two actamycin and two solvent ( tetrahydrofuran ) molecules in the asymmetric scattering unit. The structure was solved with DIRDIF and refined by block-diagonal least-squares analysis (of 168 K data) to R 0.049 ( wR 0.069) for 5640 reflections and 940 refined parameters. Molecules of actamycin (30-dechloro-2-demethyl-30-hydroxynaphthomycin A) exhibit the same relative stereochemistry (8S*,9S*,15S*,18S*,19S*,20S*) and double-bond configuration (2Z,4Z,6E,12E,16E,21E) as reported for crystalline 25-O-methylnaphthomycin A iminomethyl ether but are quite differently conformed. The two crystallographically inequivalent actamycin molecules in the present structure also exhibit substantial conformational (torsion angle) differences due, apparently, to the effects of intermolecular hydrogen bonding. Consideration of chiroptical data defines the absolute configuration of actamycin as 8S,9S,15S,18S,19S,20S and the helicity as P, as in naphthomycin A.

scholarly journals Crystal structure of (E)-3-(5-bromo-2-hydroxyphenyl)acrylaldehyde

2014 ◽  
Vol 70 (11) ◽  
pp. o1219-o1220
Author(s):  
Sung-Gon Kim
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Torsion Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Maximum Deviation ◽  
Supramolecular Network ◽  
Compound C

The title compound, C9H7BrO2, displays atransconfiguration with respect to the C=C double bond and is essentially planar [maximum deviation from the least-squares plane through all non-H atoms = 0.056 (4) Å]. The vinylaldehyde group adopts an extended conformation wih a C—C—C—C torsion angle of 179.7 (4)°. In the crystal, molecules are linked by classical O—H...O and weak C—H...O hydrogen bonds into a three-dimensional supramolecular network.

Crystal structure of methyl 8-Iodo-4,5,7-trimethoxy-2-naphthoate

1977 ◽  
Vol 30 (10) ◽  
pp. 2313 ◽  
Author(s):  
DW Cameron ◽  
GI Feutrill ◽  
vB Lammerts ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Crystal Packing ◽  
Molecular Geometry ◽  
X Ray Diffraction ◽  
X Ray

The crystal structure of the title compound, C15H15IO5, has been determined by single crystal X-ray diffraction at 295 K and refined by least squares to a residual of 0.04 (2210 ?observed? reflections). Crystals are monoclinic, P21/c, a 10.294(5), b 18.868(9), c 7.549(6) Ǻ, β 90.29(5)�, Z 4. The molecular geometry apart from the iodine environment is as expected; the crystal packing is such that the iodine lies close to a symmetry-related neighbour at I...I 4.148(2) Ǻ and may account for the observed facile elimination of iodine from the solid on heating to 120�C.

Crystal structure of trans-chlorobis(ethane-l,2-diamine)sulfitocobalt(III) monohydrate

1980 ◽  
Vol 33 (2) ◽  
pp. 419 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
JK Yandell
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound, [Co(en)2ClSO3],H2O (en = ethane-1,2-diamine), has been determined by single-crystal X-ray diffraction methods at 295(1) K and refined by least squares to a residual of 0.050 for 3252 'observed' reflections. Crystals are monoclinic, P21/c, a 9.862(4), b 15.897(8), c 16.936(7) Ǻ, β 117.44(4)°, Z 8. The two independent molecules in the asymmetric unit are pseudosymmetrically related. (Co-S) is 2.204 Ǻ, while (Co-Cl) is the longest six-coordinate cobalt(III)-chloride distance observed, being 2.377 Ǻ.

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