scholarly journals Spectral Analysis and Crystal Structures of 4-(4-Methylphenyl)-6-Phenyl-2,3,3a, 4-Tetrahydro-1H-Pyrido[3,2,1-jk]Carbazole and 4-(4-Methoxyphenyl)-6-Phenyl-2,3,3a, 4-Tetrahydro-1H-Pyrido[3,2,1-jk]Carbazole

2011 ◽  
Vol 2011 ◽  
pp. 1-7
Author(s):  
J. Kalyana Sundar ◽  
S. Natarajan ◽  
S. Chitra ◽  
Nidhin Paul ◽  
P. Manisankar ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Spectroscopic Properties ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray ◽  
Triclinic System ◽  
New Compounds ◽  
Twist Boat

The crystal structures of 4-(4-methylphenyl)-6-phenyl-2,3,3a,4-tetrahydro-1H-pyrido[3,2,1-jk]carbazole (IIa) and 4-(4-methoxyphenyl)-6-phenyl-2,3,3a,4-tetrahydro-1H-pyrido[3,2,1-jk]carbazole (IIb) were elucidated by single crystal X-ray diffraction. Compound (IIa), C28H25N, crystallizes in the triclinic system, space group P-1, with a=8.936(2) Å,b=10.490(1) Å,c=11.801(1) Å,α=102.69(5)°, β=103.27(3)°,γ=93.80(1)°, and Z=2. The compound (IIb), C28H25NO, crystallizes in the monoclinic system, space group P21/a, with a=11.376(5) Å,b=14.139(3) Å,c=13.237(4) Å,β=97.41(3)°, and Z=4. In both the structures, the pyrido ring adopts a twist boat conformation and the carbazole molecule has the twisted envelope structure with C3 and C13 at the flap. No classical hydrogen bonds are observed in the crystal structures. Details of the preparation, structures, and spectroscopic properties of the new compounds are discussed.

The conformation of (1S,3S,4R)- 1,3,8-Tribromo-p-menthan-2-one

1983 ◽  
Vol 36 (5) ◽  
pp. 1043 ◽  
Author(s):  
RM Carman ◽  
E Horn ◽  
CHL Kennard ◽  
G Smith ◽  
MR Snow ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
A Cell ◽  
Twist Boat

The crystal structure of (1S,3S,4R)-1,3,8-tribromo-p-menthan-2-one has been determined from X-ray diffraction data and refined to a final residual of 0.075 for 635 'observed' reflections. Crystals are orthorhombic, of space group P212121 with four molecules in a cell of dimensions a 15.248(3), b 12.189(3), c 7.201(2) �. The analysis confirms that the molecule exists in a distorted twist-boat conformation.

scholarly journals Crystal Structures of Two Macrocyclic Bischalcones Possessing 26-Membered Rings

2015 ◽  
Vol 2015 ◽  
pp. 1-5
Author(s):  
Rina Mondal ◽  
Nayim Sepay ◽  
Debajyoti Ghoshal ◽  
Asok K. Mallik
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Crystal Structures ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Hydrogen Bonding Interactions

Single crystal X-ray diffraction of two macrocyclic bischalcones, namely, (2E,25E)-11,17,33,37-tetraoxapentacyclo[36.4.0.05,10.018,23.027,32]dotetraconta-1(42),2,5,7,9,18,20,22,25,27,29,31,38,40-tetradecaene-4,24-dione(1) and (2E,24E)-11,16,32,37-tetraoxapentacyclo[36.4.0.05,10.017,22.026,31]dotetraconta-1(42),2,5,7,9,17,19,21,24,26,28,30,38,40-tetradecaene-4,23-dione(2), each containing a 26-membered ring, has been studied. Compound 1 belongs to the monoclinic system, space group C2/c with a = 34.3615(9) Å, b = 12.7995(3) Å, c = 14.6231(3) Å, β = 96.912(2)°,  V = 6,384.6(3) Å3, and Z = 8. Compound 2 is triclinic, space group P-1 with a = 10.066(2) Å, b = 10.670(3) Å, c = 16.590(3) Å, α = 85.95(2), β = 89.244(14), γ = 62.211(13), V = 1572.0(6) Å3, and Z = 2. Intermolecular C–H⋯O hydrogen bonding interactions are present in both compounds.

Synthesis and X-ray diffraction data of 6,8-dimethyl-cis-2-vinyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-4-ol and 8-chloro-9-methyl-cis-2-(prop-1-en-2-yl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-4-ol

2011 ◽  
Vol 26 (4) ◽  
pp. 346-349 ◽  
Author(s):  
M. A. Macías ◽  
J. A. Henao ◽  
Lina María Acosta ◽  
Alirio Palma
Keyword(s):  
Unit Cell ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
New Compounds

The 6,8-dimethyl-cis-2-vinyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-4-ol (2a) (Chemical formula C14H19NO) and 8-chloro-9-methyl-cis-2-(prop-1-en-2-yl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-4-ol (2b) (Chemical formula C14H18ClNO) were prepared via the reductive cleavage of the bridged N-O bond of the corresponding 1,4-epoxytetrahydro-1-benzazepines. The X-ray powder diffraction patterns for the new compounds were obtained. The compound 2a was found to crystallize in an orthorhombic system with space group Pmn21 (No. 31), refined unit-cell parameters a = 19.422(6) Å, b = 6.512(3) Å, c = 9.757(4) Å and V = 1234.0(5) Å3. The compound 2b was found to crystallize in a monoclinic system with space group P21/m (No. 11), refined unit-cell parameters a = 17.570(4) Å, b = 8.952(3) Å, c = 14.985(4) Å, β = 101.66(2)°, and V = 2308.3(9) Å3.

New Calcium Hydride Halides with Familiar Structures. Syntheses and Crystal Structures of Ca7H12Cl2 and Ca2H3Br

2010 ◽  
Vol 65 (4) ◽  
pp. 493-498 ◽  
Author(s):  
Olaf Reckeweg ◽  
Francis J. DiSalvo
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Lattice Parameters ◽  
Calcium Hydride ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Compounds

Single crystals of Ca7H12Cl2 and Ca2H3Br were obtained by reacting stoichiometric amounts of CaH2 and CaX2 (X = Cl, Br) at 1300 K in the presence of surplus Ca metal for 13 h in silicajacketed Nb ampoules. The crystal structures of the new compounds were determined by means of single-crystal X-ray diffraction. Ca7H12Cl2 crystallizes isotypical to Ba7Cl2F12 and Sr7H12Cl2 in the hexagonal space group P¯6 (no. 174) with the lattice parameters a = 936.51(8), c = 368.65(2) pm, while Ca2H3Br crystallizes in a stuffed anti-CdI2 structure isotypical to Ba2H3Cl and therefore adopts the space group P¯3m1 (no. 164) with the lattice parameters a = 391.37(6) and c = 697.04(13) pm. The structural results are corroborated by EUTAX calculations on the title compounds and the comparison of these results to those for CaH2, CaX2 and CaHX (X = Cl, Br). Similar calculations on the hypothetical compound “Ca7H12Br2” give a possible explanation for the preferred formation of the compound Ca2H3Br.

Syntheses and Crystal Structures of Sr7H12X2 (X = Cl, Br)

2008 ◽  
Vol 63 (5) ◽  
pp. 513-518 ◽  
Author(s):  
Olaf Reckeweg ◽  
Jay C. Molstad ◽  
Scott Levy ◽  
Constantin Hoch ◽  
Francis J. DiSalvo
Keyword(s):  
Stainless Steel ◽  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
The Difference ◽  
Difference Fourier ◽  
New Compounds

Dichroic, pink to blue single crystals of Sr7H12Cl2 and Sr7H12Br2 were obtained by reacting Sr with SrX2 or NaX and NaNH2 or NH4X (X = Cl, Br) as hydrogen sources in a Na melt at 900 °C for 12 h in silica-jacketed stainless-steel or Ta ampoules. The crystal structures of the new compounds were determined by means of single crystal X-ray diffraction. Both title compounds crystallize isotypically to Ba7Cl2F12 in the hexagonal space group P6̅ (no. 174) with the lattice parameters a = 998.06(3), c = 392.84(3) pm for Sr7H12Cl2 and a = 1004.62(3), c = 399.68(3) pm for Sr7H12Br2. The hydride positions taken from the difference Fourier map agree with those of the fluorides of the isotypic compound Ba7F12Cl12. The validity of our structural results is corroborated by EUTAX calculations and the comparison to SrH2, SrX2 and SrHX.

Syntheses and crystal structures of two new sodium borates [Na2(H2O)3][B5O8(OH)2] and Na[enH2][B7O10(OH)4]

2016 ◽  
Vol 71 (1) ◽  
pp. 15-21 ◽  
Author(s):  
Yan-Jing Wang ◽  
Ai-Quan Jia ◽  
Xing-Shun Chen ◽  
Hua-Tian Shi ◽  
Qian-Feng Zhang
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Building Blocks ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray

AbstractTwo new sodium borates [Na2(H2O)3][B5O8(OH)2] (1) and Na[enH2][B7O10(OH)4] (2) have been synthesized and their structures have been determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system space group C2/c with a = 11.118(2), b = 16.442(2), c = 13.572(2) Å, β =112.90(1)°, V = 2285.4(5) Å3, and Z = 4. Compound 2 crystallizes in the triclinic space group P1̅, with a = 7.4974(9), b = 8.349(2), c = 11.746(2), α = 93.98(1), β = 97.25(1), γ = 101.18(1)°, V = 712.2(2) Å3, and Z = 2. Compound 1 possesses {Na2B5O8(OH)2·3H2O}n chains which form through the connection of the fundamental building blocks (FBBs) [B5O8(OH)2]2– by sharing Na+ ions, while compound 2 has infinite {Na[B7O10(OH)4]}n sheets which form via the connection of the FBBs [B7O10(OH)4]3– by common Na+ ions.

Crystal structure determination of the conformation of two bicyclo[3.3.1]nonan-ones

1985 ◽  
Vol 63 (6) ◽  
pp. 1166-1169 ◽  
Author(s):  
John F. Richardson ◽  
Ted S. Sorensen
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Molecular Structures ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Final Agreement

The molecular structures of exo-7-methylbicyclo[3.3.1]nonan-3-one, 3, and the endo-7-methyl isomer, 4, have been determined using X-ray-diffraction techniques. Compound 3 crystallizes in the space group [Formula: see text] with a = 15.115(1), c = 7.677(2) Å, and Z = 8 while 4 crystallizes in the space group P21 with a = 6.446(1), b = 7.831(1), c = 8.414(2) Å, β = 94.42(2)°, and Z = 2. The structures were solved by direct methods and refined to final agreement factors of R = 0.041 and R = 0.034 for 3 and 4 respectively. Compound 3 exists in a chair–chair conformation and there is no significant flattening of the chair rings. However, in 4, the non-ketone ring is forced into a boat conformation. These results are significant in interpreting what conformations may be present in the related sp2-hybridized carbocations.

The Dichloroplatinum(II) and Dichloropalladium(II) Complexes of 1,4-Diazacycloheptane: Preparative, Structural and Conformational Studies

1996 ◽  
Vol 49 (12) ◽  
pp. 1301 ◽  
Author(s):  
GW Allen ◽  
ECH Ling ◽  
LV Krippner ◽  
TW Hambley
Keyword(s):  
Crystal Structures ◽  
Chelate Ring ◽  
Chair Conformation ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Membered Chelate Ring ◽  
Alternative Conformation

The preparation and purification of [Pt( hpip )Cl2] and [Pd( hpip )Cl2] ( hpip = homopiperazine = 1,4-diazacycloheptane) are described. Crystal structures of [Pt( hpip )Cl2] and [Pd( hpip )Cl2] have been determined by X-ray diffraction methods and refined to R values of 0.023 (932 F) and 0.023 (948 F). The crystals of [Pt( hpip )Cl2] are orthorhombic, space group Pbcm , a 7.7019(8), b 9.8080(12), c 12.1944(14) Ǻ, and those of [Pd( hpip )Cl2] are monoclinic, space group P21/m, a 6.1001(9), b 11.527(2), c 6.458(I) Ǻ, β 106.30(2)°. The seven- membered rings of the ligands in both complexes adopt boat-like conformations in which the five- membered chelate ring has an eclipsed N-C-C-N group and the six- membered chelate ring adopts a chair conformation. Molecular mechanics methods were used to investigate whether this conformation was a crystallographic artefact but it was found to be real. An alternative conformation in which the six-membered chelate ring adopts a skew-boat conformation was also investigated. It was found to be less stable than the conformation observed in the crystal structures, but to a degree that depends on whether non-bonded interactions involving the metal atom were included or not.

Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalyse von cis-[ReCl4X2]2-, X = NCS, NCSe / Crystal Structures, Vibrational Spectra and Normal Coordinate Analysis of cis-[ReCl4X2]2-, X = NCS, NCSe

1998 ◽  
Vol 53 (11) ◽  
pp. 1329-1334 ◽  
Author(s):  
L. Homolya ◽  
S. Strueß ◽  
W. Preetz
Keyword(s):  
Crystal Structures ◽  
Normal Coordinate Analysis ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
Valence Force ◽  
Space Group ◽  
X Ray ◽  
Valence Force Field ◽  
Ir And Raman

The crystal structures of cis-(n-Bu4N)2[ReCl4(NCS)2] (triclinic, space group P1̅, a = 11,245( 1), b = 20.174(3), c = 21.320(8) Å, a =109.06(2), β = 96.46(2), γ = 98.22(5)°, Z = 4) and cis-(Ph4P)2[ReCl4(NCSe)2]·2CH2Cl2 (triclinic, space group P1̅, a = 10.341(2), b = 13.436(3), c = 19.616(4) Å, α = 92.70(2), β = 92.02(2), γ = 89.99( 1)°, Z= 2) have been determined by single crystal X-ray diffraction analysis. Both ambidentate ligands NCS and NCSe are bonded via the N atom. Using the molecular parameters of the X-ray determinations the low temperature (10 K) IR and Raman spectra of the (n-Bu4N) salts have been assigned by normal coordinate analysis based on a modified valence force field. The valence force constants fd(ReN) are 1,78(NCS) and 1,79(NCSe) mdyn/ Å.

Synthese und Kristallstrukturen einiger Tetramethylstibonium-Hydrogendicarboxylate / Synthesis and Crystal Structures of Some Tetramethylstibonium Hydrogendicarboxylates

1982 ◽  
Vol 37 (11) ◽  
pp. 1393-1401 ◽  
Author(s):  
Beatrix Milewski-Mahrla ◽  
Hubert Schmidbaur
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Spectroscopic Data ◽  
Molar Ratio ◽  
Ionic Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Carboxylate Oxygen ◽  
Donor Acceptor ◽  
New Compounds

Reactions of pentamethylantimony (CH3)5Sb with carboxylic acids in the molar ratio 1:2 afford one equivalent of methane and essentially quantitative yields of crystalline tetramothylstibonium hydrogendicarboxylates. Six new compounds of this series have been synthesized using benzoic, o-phthalic, salicylic, 4-ethoxy-salicylic, oxalic, and malic acid, and characterized by analytical and spectroscopic data. An ionic structure with strong hydrogen bonds in the anionic components is proposed.The crystal structures of the hydrogen-dibenzoato (1), hydrogen-ortho-plithalato (2) and 4-ethoxy-hydrogen-salicylate (3) were determined by single crystal X-ray diffraction. The compounds can be described as having ionic lattices with some donor-acceptor inter­actions between the stibonium centers and the carboxylate oxygen atoms. The anions are characterized by strong hydrogen bonds O...H...O. Thus, the (CH3)4Sb-tetrahedron in 1 is distorted by two benzoate oxygon atoms (at 304(2) and 340(2) pin). The cation in 2 is largely undistorted and the anion has a hydrogenphthalate hydrogen bond of d(O...H...O) = 232 pm. The cation-anion contact in 3 is as short as d(Sb-O) = 289 pm rendering the Sb atom pentacoordinate.

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