Crystal structure of N,N '-Ethylenebis(1,1,1-Trifluoro-4-iminopentan-2-one)

1984 ◽  
Vol 37 (4) ◽  
pp. 879 ◽  
Author(s):  
R Cea-Olivares ◽  
I Rodriguez ◽  
MJ Rosales ◽  
A Toscano
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Enamino Ketone ◽  
Space Group ◽  
R Value ◽  
Intramolecular Hydrogen

The crystal structure of N,N'-ethylenebis(1,1,1-trifluoro-4-iminopentan-2-one) (tfaen) was determined: C12H14F6N2O2, M 342.04, monoclinic, space group P21/n, a 6.939(2), b 20.529(5), c 10.662(2) �, V 1507.84 �3 β 96.87(2)�, p(calc.) 1.506 g cm-3 (Z = 4), F(000)680, �(Cu Kα) 13.15 cm-1. The structure was solved by direct methods and refined to a final R value of 0.073 for 1198 unique reflections. Discrete molecules in the crystal are characterized by a conjugated enamino ketone structure with intramolecular hydrogen bridges.

Structure of 3α,4α:5β,6β-Diepoxyandrostan-17-one

1983 ◽  
Vol 36 (11) ◽  
pp. 2333 ◽  
Author(s):  
B Kamenar ◽  
RA Pauptit ◽  
JM Waters
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray

The X-ray crystal structure of 3α,4α:5β,6β-diepoxyandrostan-17-one has been determined. Crystals of the title compound (C19H26O3)are monoclinic, space group P21, with a 9.208(2), b 9.620(4), c 9.312(3) �, β 99.14(2)�, V 814.5 Ǻ3 and Z 2. The structure was solved by direct methods and refined to R 0.039 for 887 observed reflexions. The 3α,4α:5β,6β configuration of the epoxide rings confirms the assignment based on proton n.m.r. studies.

Synthese und Kristallstruktur von [Hg2(p-SC6H4NO2)]NO3 / Synthesis and Crystal Structure of [Hg2(p-SC6H4NO2)]NO3

1990 ◽  
Vol 45 (8) ◽  
pp. 1193-1196 ◽  
Author(s):  
Klaus Brodersen ◽  
Axel Knörr
Keyword(s):  
Crystal Structure ◽  
Chain Structure ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
X Ray ◽  
Nitrate Ions ◽  
R Value ◽  
A Chain

[Hg2(p-SC6H4NO2)]NO3 is formed by the reaction of p-nitrothiophenol with dimercury(I)-dinitrate in methanol. It crystallizes in the monoclinic space group P21/n with a = 1175.5(9) pm, b = 1079.8(8) pm, c = 876.2(8) pm, β = 110.74(4)° and Z = 4. The crystal structure has been determined by X-ray diffraction and refined to an R-value of 0.052. The results show that the compound exists as a chain structure of [—®S(C6H4NO2)— Hg— Hg—]n with nitrate ions connecting the chains.

Crystal Structure of a Diazenido-Dithiocarbamate Complex of Technetium, [Tc(NNC6H4Cl)((CH3)2NCS2)2(PPh3)]

1991 ◽  
Vol 46 (4) ◽  
pp. 449-452 ◽  
Author(s):  
Jon R. Dilworth ◽  
Panna Jobanputra ◽  
Russell M. Thompson ◽  
Colin M. Archer ◽  
J. Duncan Kelly ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Complex ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Dithiocarbamate Complex ◽  
R Value

The title complex [Tc(NNC6H4Cl)((CH3)2NCS2)2(PPh3)] crystallizes in the monoclinic space group C 2/c with a = 3305.6(2), b = 1155.3(1), c = 2545.1(2) pm and β = 131.065(5)°. The final R value is 0.044.

scholarly journals The Synthesis and Crystal Structure of N-tert-Butyl-3-(tert-butylimino)-2-nitropropen-1 -amine

1993 ◽  
Vol 48 (8) ◽  
pp. 1138-1142 ◽  
Author(s):  
Daryl L. Ostercamp ◽  
Lisa M. Preston ◽  
Kay D. Onan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Solid State ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Tert Butyl ◽  
Intramolecular Hydrogen ◽  
Hydrolysis Of

The unit cell of N-tert-butyl-3-(tert-butylimino)-2-nitropropen-1-amine (4) is monoclinic, space group P21/C, with a = 9.669(4), b = 16.415(6), c = 17.341 (7) Å, and Z = 4. Hydrolysis of 4 leads to (E)-3-(N-tert-butylamino)-2-nitro-2-propenal (5), whose unit cell is monoclinic, space group P21/n, with a = 6.821(1), b = 20.707(6), c = 6.303(1)Å, and Z = 4. Compounds 4 and 5 both possess C2 symmetry in the solid state, their “U-shaped” conjugated cores being essentially planar. In each case this planarity is enforced by an intramolecular hydrogen bond.

Determination of the structure of p-methylbenzamidinium formate monohydrate

1988 ◽  
Vol 53 (12) ◽  
pp. 3131-3137
Author(s):  
Bohumil Kratochvíl ◽  
Jan Ondráček ◽  
Jindřich Hašek ◽  
László Csordás
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Hydrogen Atoms ◽  
Intermolecular Hydrogen Bonds ◽  
Dimensional Network ◽  
Intramolecular Hydrogen

The molecular and crystal structure of p-methylbenzamidinium formate monohydrate, C9H14N2O3, was solved by direct methods. The positions of all the atoms were localized and the structure was refined anisotropically. The final value of the R factor equalled 0·043 for 1 150 observed reflections (I > 1·96σ(I)). The substance crystallizes in the P21/c monoclinic space group with lattice parameters a = 1 038·9(4), b = 1 146·1(5), c = 912·4(3) pm, β = 94·77(3)0, Z = 4. The molecule contains an amidinium-carboxylate bond, formed by two intramolecular hydrogen bridges of the N-H···O type. Intermolecular hydrogen bonds are formed by the side hydrogen atoms of the amidine and the hydrogen atoms of the water molecule and are of the N-H···O and O-H···O types; they form a three-dimensional network in the crystal structure. In this, the structure of p-methylbenzamidinium formate monohydrate differs from the related structures of benzamidinium pyruvate and benzamidinium bromoacetate, characterized by infinite intermolecular chains formed through hydrogen bonding.

Crystal structure of 9-Oxofluorene-4-carboxylic acid

1981 ◽  
Vol 34 (5) ◽  
pp. 1143 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
GF Katekar
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
A Cell

The crystal structure of 9-oxofluorene-4-carboxylic acid has been determined by direct methods using three-dimensional X-ray diffraction data, and refined to R0·068 for 1323 'observed' reflections. Crystals are monoclinic, space group P21/c with 24 in a cell of dimensions a 3·843(3), b 7·986(5), c 3269(2) �, β 96·64(4)�. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O···O 2·642(3) �] with the plane of the carboxylic acid making an angle of 26·5� with that of the 9-oxofluorene group. Stacks of molecules form down the a axis with 3.843 �. separation.

Bisophenol Flukicides. II. The Crystal Structure of 2,2'-(2,2,2-Trichloroethylidene)bis(4-chloro-6-nitrophenol)

1980 ◽  
Vol 33 (1) ◽  
pp. 77 ◽  
Author(s):  
D Hay ◽  
P Demunk ◽  
M Mackay
Keyword(s):  
Crystal Structure ◽  
Carbon Atom ◽  
Title Compound ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Aromatic Carbon ◽  
Space Group ◽  
Cell Dimensions ◽  
Phenyl Rings

Crystals of the title compound, C14H7Cl5N2O6, belong to the monoclinic space group P21/c with cell dimensions a 13.021(2), b 10.508(2), c 13.360(2)Ǻ, β 106.00(1)° and Z 4. The structure was solved by direct methods from diffractometer data measured with Cu Kα radiation, and refined to a conventional R index of 0.046 for 2465 non-equivalent terms. The phenyl rings are mutually inclined at 73.9ˌ, and the equivalent substituents of each ring lie on the same side of the plane formed by the bridging carbon atom and its two bonded aromatic carbon atoms.

The Structure of Triketones in the Solid-State. The Crystal-Structure of 1,5-Diphenylpentane-1,3,5-Trione

1987 ◽  
Vol 40 (6) ◽  
pp. 1127 ◽  
Author(s):  
R Ceaolivares ◽  
I Rodriguez ◽  
MJ Rosales ◽  
RA Toscano
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Direct Methods ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
R Value

The crystal structure of 1,5-diphenylpentane-1,3,5-trione was determined, C17F14O3, M266.14, orthorhombic, space group Pbca , a 8.602(2), b 10.398(2), c 30.010(10) �, V 2684 14 �3, p(ca1c) 1.317g cm-3, Z 8, F(000) 1120, �(Cu Ka) 6.91 cm-l. The structure was solved by direct methods and refined to a final R value of 0.040 for 1539 unique reflections. The molecules of the compound are found in the dienol form.

Absolute Crystal Structure Determination of Ergot Alkaloid - Dihydroergocristine Methanesulfonate Monohydrate

1995 ◽  
Vol 60 (8) ◽  
pp. 1333-1342 ◽  
Author(s):  
Jan Čejka ◽  
Jan Ondráček ◽  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Structure Determination ◽  
Ergot Alkaloid ◽  
Direct Methods ◽  
Crystal Structure Determination ◽  
Space Group ◽  
R Value ◽  
Absolute Chirality

Dihydroergocristine methanesulfonate monohydrate crystallizes in orthorhorhombic space group P21212 (No. 18) with Z = 4, a = 12.736(2) Å, b = 39.089(5) Å, c = 7.130(1) Å, V = 3549.6(9) Å3. The indole moiety is nearly planar, both the ergoline ring C and the tripeptide ring F addopt an envelope E6 conformation. The ergoline ring D and the tripeptide ring E have a chair 1C4 conformation. The conformation of the ring G is between E1 and 5T1. The benzene ring H is planar. The structure was solved by direct methods and refined anisotropically to the final R value of 0.078 for 4219 statistically significant observed reflections [I o 1.96s(I)]. The absolute chirality was determined based on anomalous dispersion as: C4 (R), C8 (R), C6 (R), C17 (R), C25 (S), C24 (S), C19 (S).

Darstellung und Kristallstruktur von Rubidiumdicyanoaurat(I), RbAu(CN)2 / Synthesis and Crystal Structure of Rubidium Dicyanoaurate(I), RbAu(CN)2

1990 ◽  
Vol 45 (5) ◽  
pp. 629-634 ◽  
Author(s):  
R. J. Schubert ◽  
K.-J. Range
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Gold Powder ◽  
Space Group

Using a modified cyanide process RbAu(CN)2 was synthesized by the reaction of gold powder with RbOH, O2 and liquid HCN. The colourless crystals are monoclinic, space group C2/c, with a = 18.450(3), b = 8.998(2), c = 13.418(2) Å, β = 108.0(9)° and Z = 16. The structure could be solved by Patterson and standard direct methods and refined to R = 0.035 and Rw = 0.034, respectively, for 857 absorption-corrected unique reflections. The structure comprises layers of linear [Au(CN)2]- groups, in which gold atoms are arranged in four- and eightmembered rings. The stacking of the layers with a sequence ABAB creates different kinds of holes which are occupied by the rubidium ions.

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