Conformations of Bridged Diphenyls. III. Crystal Structure of 2-(2′-Carbomethoxy-4′-nitrophenoxy)-1,3,5-trichlorobenzene

1972 ◽  
Vol 50 (18) ◽  
pp. 2979-2988 ◽  
Author(s):  
E. A. H. Griffith ◽  
W. D. Chandler ◽  
B. E. Robertson
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Unit Cell ◽  
Steric Effects ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diphenyl Ethers ◽  
Ether Oxygen ◽  
Independent Molecules ◽  
Similar Conformation

The structure of 2-(2′-carbomethoxy-4′-nitrophenoxy)-1,3,5-trichlorobenzene, C14H8NO5Cl3, has been determined by X-ray diffraction. The crystals are triclinic, a = 8.862(10), b = 15.164(10), c = 13.028(14) Å, α = 90.35(8), β = 116.28(8), γ = 97.54(8)°, [Formula: see text] with Z = 4. The intensities of 6417 independent reflections were measured on a four circle diffractometer of which 4526 were used in the refinement to give a final least-squares residue of 0.047. The two independent molecules in the unit cell show a similar conformation to that found in earlier studies of diphenyl ethers, and the conformation appears to be determined partly by steric effects, since conjugation between the nitro-substituted ring and the ether oxygen atoms is less pronounced than found previously.

Conformations of Bridged Diphenyls. VIII. Crystal Structure of 2-(2′,6′-Dinitrophenoxy)-t-butyIbenzene

1975 ◽  
Vol 53 (14) ◽  
pp. 2093-2101 ◽  
Author(s):  
Kapil Gurtu ◽  
W. David Chandler ◽  
Beverly E. Robertson
Keyword(s):  
Crystal Structure ◽  
Oxygen Atom ◽  
Least Squares ◽  
Steric Effects ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
R Factor ◽  
Independent Molecules ◽  
Integrated Intensities

The crystal structure of 2-(2′,6′-dinitrophenoxy)-t-butylbenzene, C16HI5N2O5, has been determined by X-ray diffraction. The crystals are monoclinic, space group P21/c: a = 13.949(9), b = 9.652(6), c = 23.806(12) Å, β = 93.82(5), Z = 8. The integrated intensities of 6811 reflections were recorded with a four circle automated diffractometer at 20 °C; 3334 of these reflections were used in the refinement of the structure to a least-squares weighted residual of 0.057 and a traditional R factor of 0.057.The two crystallographically independent molecules both have the skew-t-butyl-distal conformation, suggesting that the steric effects of the two ortho-nitro groups play a greater role in determining the conformation than does conjugation with the bridging oxygen atom.

Conformations of Bridged Diphenyls. VII. Crystal Structure of 2-(4′-Carbomethoxy-2′-nitrophenoxy)-1,3,5-trimethylbenzene

1975 ◽  
Vol 53 (14) ◽  
pp. 2084-2092 ◽  
Author(s):  
Simon P. N. van der Heijden ◽  
Elizabeth A. H. Griffith ◽  
W. David Chandler ◽  
Beverly E. Robertson
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Steric Effects ◽  
X Ray Diffraction ◽  
X Ray ◽  
R Factor ◽  
Diphenyl Ethers

The structure of 2-(4′-carbomethoxy-2′-nitrophenoxy)-1,3,5-trimethylbenzene, C17H17NO5, has been determined by X-ray diffraction. The crystals are monoclinic, a = 8.352(4), b = 17.892(10), c = 10.966(6) Å, β = 100.59(3) °, P21/c with Z = 4. The intensities of 3877 independent reflections were measured on a four circle diffractometer; 2272 of these reflections were used to obtain a final least-squares residual of 0.053 and traditional R factor of 0.054. The general conformation is similar to that found earlier for differently substituted diphenyl ethers. Comparison of this structure with those previously determined indicates that distortions in ring angles are primarily a result of electronic rather than steric effects.

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.

Crystal structure of triclinic rubidium dichromate, Rb2Cr2O7

1970 ◽  
Vol 48 (4) ◽  
pp. 537-543 ◽  
Author(s):  
N. Ch. Panagiotopoulos ◽  
I. D. Brown
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Dichromate Ions ◽  
Oxygen Atoms

The crystal structure of triclinic rubidium dichromate has been determined by single crystal X-ray diffraction. The crystal belongs to space group [Formula: see text] with a = 13.554, b = 7.640, c = 7.735 Å, α = 93.64°, β = 98.52°, γ = 88.80° and has four Rb2Cr2O7 units in the unit cell. The final weighted agreement index after refinement by least-squares analysis is 0.058. The configuration of the dichromate ions is similar to that found in most other dichromate structures (Cr—O (bridging) = 1.78 Å, Cr—O (terminal) = 1.62 Å). The two non-equivalent Cr—O—Cr angles are 123 and 137°. The rubidium ions are surrounded by either 8 or 9 oxygen atoms at distances ranging from 2.86 to 3.31 Å. The structure of triclinic Rb2Cr2O7 is similar, but not identical, to that of triclinic K2Cr2O7.

Crystal structure of 3,3a',5,5'-tetra-t-butyl-2'-(3,5-di-t-butyl-4-hydroxyphenyl)-7'-[l -(3,5-di-t-butyl-4-hydroxypheny1)ethy1idene]-3a',4',7',7a'-tetrahydrospiro-[cyclohexa-2,5-diene-1,1 '-[1H]indene]-4,4'-dione

1980 ◽  
Vol 33 (2) ◽  
pp. 295
Author(s):  
SR Hall ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solvent Molecules

The crystal structure of the title compound, C60H86O4, has been determined at 295 K by single-crystal X-ray diffraction and refined by least squares to a residual of 0.073 for 3399 'observed' reflections. Crystals are monoclinic, P21/n, a 18.999(10), b 12.149(7), c 27.589(10) Ǻ, β 107.32(6)°, Z 4. The compound is solvated with ether to the extent of about two solvent molecules per unit cell.

Conformations of Bridged Diphenyls. IX. Crystal Structure of 2-(4′-Carbomethoxy-2′-nitrothiophenyl)-1,3,5-trimethylbenzene

1975 ◽  
Vol 53 (14) ◽  
pp. 2102-2107 ◽  
Author(s):  
Simon P. N. Van Der Heijden ◽  
W. David Chandler ◽  
Beverly E. Robertson
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Sulfur Atom ◽  
X Ray Diffraction ◽  
X Ray ◽  
R Factor ◽  
Diphenyl Ethers ◽  
Phenyl Rings

The structure of 2-(4′-carbomethoxy-2′-nitrothiophenyl)-1,3,5-trimethylbenzene, C17H17-NO4S, has been determined by X-ray diffraction. The crystals are monoclinic, a = 18.616(15), b = 5.739(8), c = 15.712(14) Å, β = 101.97(3)°, P21/c with Z = 4. The intensities of 3820 independent reflections were measured on a four circle diffractometer; 2825 reflections were used in the refinement of the structure to give a final least-squares weighted residual of 0.059 and a traditional R factor of 0.054. The presence of electron-withdrawing groups on one of the phenyl rings increases the conjugation between the ring and the sulfur atom in a similar manner as that observed in diphenyl ethers. The mesityl ring is nearly orthogonal to the C—S—C plane.

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.

Crystal structure of Hydroxyimino(N,N'-dimethyl)malonamide

1977 ◽  
Vol 30 (9) ◽  
pp. 1929 ◽  
Author(s):  
SR Hall ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Direct Methods ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound, namely hydroxyimino(N,N?- dimethyl)malonamide (MeNHCOC(=NOH)CONHMe), has been determined by single-crystal X-ray diffraction with diffractometer data at 295 K. The structure was solved by direct methods and refined by least squares to a residual of 0.055 for 1477 observed reflections. ��� Crystal data: monoclinic, P21/n, a 15.508(3), b 10.544(2), c 9.377(1) Ǻ, β 103.15(2)�, Z 8. ��� The two crystallographically independent molecules exhibit little conjugation throughout the C-C-C skeleton (<C-C> 1.50 Ǻ), the molecule being non-planar. <C=O> is 1.234, <N-CH3> 1.443, <OC-N> 1.323, <C-NO> 1.278 and (N-O) 1.375 Ǻ. The geometry is compared with those observed for several related derivatives.

scholarly journals Conformations of Bridged Diphenyls. II. Crystal Structure of 2-(2′,4′-Dinitrophenoxy)-1,3,5-tri-t-butylbenzene

1972 ◽  
Vol 50 (18) ◽  
pp. 2972-2978 ◽  
Author(s):  
E. A. H. Griffith ◽  
W. D. Chandler ◽  
B. E. Robertson
Keyword(s):  
Crystal Structure ◽  
Oxygen Atom ◽  
Least Squares ◽  
Bond Angle ◽  
The Other ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ether Oxygen Atom ◽  
Phenyl Rings ◽  
Ether Oxygen

The structure of 2-(2′,4′-dinitrophenoxy)-1,3,5-tri-t-butylbenzene, C24H32N2O5, has been determined by X-ray diffraction. The crystals are triclinic, a = 12.160(30), b = 10.564(17), c = 10.684(16) Å, α = 119.23(10), β = 96.06(15), γ = 96.55(15)°, [Formula: see text] with Z = 2. The intensities of 5359 independent reflections were measured on a four circle diffractometer of which 2471 were used in the refinement to give a final least-squares weighted residue of 0.063. The presence of two electron withdrawing groups on one of the phenyl rings increases the conjugation between the ring and the ether oxygen atom to a greater degree than was found in the previous work. The tri-t-butyl-substituted ring is nearly orthogonal to the other ring. The bond angle at the ether oxygen atom is less than the value found earlier but ring distortions are similar.

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