Notes: Structure and Conformation of Photosynthetic Pigments and Related Compounds 3. Crystal Structure of β-Carotene

1992 ◽  
Vol 47 (5-6) ◽  
pp. 474-476 ◽  
Author(s):  
Mathias O. Senge ◽  
Häkon Hope ◽  
Kevin M. Smith
Keyword(s):  
Crystal Structure ◽  
Photosynthetic Pigments ◽  
Title Compound ◽  
Theoretical Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal System ◽  
Compound C ◽  
Related Compounds ◽  
Β Carotene

The crystal structure of the title compound (C40H56, Mw = 536.8) has been redetermined by X-ray diffraction methods in order to achieve a structure at higher resolution suitable for theoretical calculations. The crystal system is monoclinic, P21/n, a = 7.656(2), b = 9.445(5), c = 23.536(15) Å, β = 93.41(2)°, V = 1698.8(15) Å3, Z = 2, D = 1.050 m g/m3, 130 K. R = 0.071, Rw = 0.076.

1,5-Bis(4-chlorophenyl)-3-(4-pyridyl)pentane-1,5-dione

2006 ◽  
Vol 62 (5) ◽  
pp. o1826-o1827
Author(s):  
Xiao-Yang Qiu ◽  
Wei-Sheng Liu ◽  
Hai-Liang Zhu
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Steric Effects ◽  
X Ray Diffraction ◽  
Pyridyl Group ◽  
X Ray ◽  
Compound C ◽  
Benzene Rings

The title compound, C22H17Cl2NO2, has been synthesized and characterized by single-crystal X-ray diffraction. In the crystal structure, the two benzene rings and the pyridyl group lie in a propeller arrangement around the central C atom, thereby minimizing the steric effects between these rings.

scholarly journals Synthesis, Crystal Structure, and Fungicidal Activity of 5-(4-cyclopropyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
Xing-Hai Liu ◽  
Jian-Quan Weng ◽  
Cheng-Xia Tan
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Fungicidal Activity ◽  
Herbicidal Activity ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Compound C

A new 1,2,3-thiadiazole compound was synthesized and characterized. The crystal structure of the title compound (C15H14FN5S2, Mr = 347.43) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 witha=7.0490(14),b=9.0212(18),c=12.799(3) Å,α= 89.97(3)°,β= 82.27(3)°,γ= 73.17(3)°,V= 771.3(3)  Å3, Z = 2, F(000) = 360, Dc = 1.496 g/cm3,μ= 0.036 mm−1, the finalR1= 0.0358, andwR2= 0.0986 for 2204 observed reflections withI>2σ(I). A total of 5697 reflections were collected, of which 2719 were independent (Rint=0.0028). The herbicidal activity of title compound was determined; the results showed that the title compound displayed excellent fungicidal activity.

scholarly journals Synthesis and Crystal Structure ofN-Dichloroacetyl-3,4-dihydro-3-methyl-6-chloro-2H-1,4-benzoxazine

2015 ◽  
Vol 2015 ◽  
pp. 1-5
Author(s):  
Shuang Gao ◽  
Hai-Tao Qu ◽  
Fei Ye ◽  
Ying Fu
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
X Ray ◽  
Compound C

A new compound,N-dichloroacetyl-3,4-dihydro-3-methyl-6-chloro-2H-1,4-benzoxazine, was synthesized and characterized. The crystal structure of the title compound (C11H10Cl3NO2,Mr=294.55) has been determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space groupP21/c, witha=6.7619(14),b=24.866(5),c=9.737(3) Å,α=90.00,β=130.982(18),γ=90.00°,V=1235.9(5) Å3,Z=4,Dx=1.583 Mg/cm3,λ(Mo  Ka)=0.71073 Å,F(000)=600,μ=0.729 mm−1,R=0.0476, andwR=0.1274for 2217 reflections withI>2σ(I).

scholarly journals Crystal structure of 2-(2,6-diisopropylphenyl)-N,N-diethyl-3,3-dimethyl-2-azaspiro[4.5]decan-1-amine: a diethylamine adduct of a cyclic(alkyl)(amino)carbene (CAAC)

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Roxanne A. Naumann ◽  
Joseph W. Ziller ◽  
Allegra L. Liberman-Martin
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
Title Compound ◽  
Lithium Diisopropylamide ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C ◽  
Lithium Diethylamide ◽  
C Nmr

The structure of the title compound, C27H46N2, at 93 K has monoclinic (P21/n) symmetry. The title compound was prepared by treatment of 2-(2,6-diisopropylbenzene)-3,3-dimethyl-2-azaspiro[4.5]dec-1-en-2-ium hydrogen dichloride with two equivalents of lithium diethylamide. Characterization of the title compound by single-crystal X-ray diffraction and 1H and 13C NMR spectroscopy is presented. Formation of the diethylamine adduct of the cyclic(alkyl)(amino)carbene (CAAC) was unexpected, as deprotonation using lithium diisopropylamide results in free CAAC formation.

scholarly journals Crystal structure and absolute configuration of (3aR,3′aR,7aS,7′aS)-2,2,2′,2′-tetramethyl-3a,6,7,7a,3′a,6′,7′,7′a-octahydro-4,4′-bi[1,3-benzodioxolyl], obtained from a Pd-catalyzed homocoupling reaction

2017 ◽  
Vol 73 (1) ◽  
pp. 81-84
Author(s):  
Mario A. Macías ◽  
Enrique Pandolfi ◽  
Valeria Schapiro ◽  
Gustavo P. Silveira ◽  
Guilherme D. Vilela ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Absolute Configuration ◽  
Title Compound ◽  
Supramolecular Assembly ◽  
Dipolar Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C ◽  
Palladium Catalyzed ◽  
Homocoupling Reaction

The absolute configuration,i.e.(3aR,3′aR,7aS,7′aS), of the title compound, C18H26O4, synthesizedviaa palladium-catalyzed homocoupling reaction, was determined on the basis of the synthetic pathway and was confirmed by X-ray diffraction. The homocoupled molecule is formed by two chemically identical moieties built up from two five- and six-membered fused rings. The supramolecular assembly is controlled mainly by C—H...O interactions that lead to the formation of hydrogen-bonded chains of molecules along the [001] direction, while weak dipolar interactions and van der Waals forces hold the chains together in the crystal structure.

scholarly journals Crystal structure and absolute configuration of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

2015 ◽  
Vol 71 (9) ◽  
pp. 1013-1016 ◽  
Author(s):  
Mario A. Macías ◽  
Leopoldo Suescun ◽  
Enrique Pandolfi ◽  
Valeria Schapiro ◽  
Gaurao D. Tibhe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Absolute Configuration ◽  
Title Compound ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C ◽  
The Mean

The absolute configuration of the title compound, C10H16O4, determined as 3aS,4S,5R,7aRon the basis of the synthetic pathway, was confirmed by X-ray diffraction. The molecule contains a five- and a six-membered ring that adopt twisted and envelope conformations, respectively. The dihedral angle between the mean planes of the rings is 76.80 (11)° as a result of theircis-fusion. In the crystal, molecules are linked by two pairs of O—H...O hydrogen bonds, forming chains along [010]. These chains are further connected by weaker C—H...O interactions along [100], creating (001) sheets that interact only by weak van der Waals forces.

Crystal structure of (S*S*)-5-(1′-aminoethyl)-4,5-dihydro-3,5-diphenylisoxazole

1989 ◽  
Vol 189 (3-4) ◽  
Author(s):  
Ridha Ben Cheikh ◽  
Ahmed Kallel
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Diffraction Data ◽  
Title Compound ◽  
Direct Methods ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C

AbstractCrystals of the title compound, CAtomic positions have been determined by direct methods from single crystal X-ray diffraction data and refined by least squares to

scholarly journals Synthesis and Crystal Structure of 2-(Dichloromethyl)-2-(4-nitrophenyl)-1,3-dioxane

2013 ◽  
Vol 2013 ◽  
pp. 1-4
Author(s):  
Fei Ye ◽  
Chang-Ying Sun ◽  
Ying Fu
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
X Ray ◽  
Compound C

A new compound, 2-dichloromethyl-2-p-nitrophenyl-1,3-dioxane, was synthesized and characterized. The crystal structure of the title compound (C11H11Cl2NO4,Mr=292.11) has been determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space groupP21/cwitha=11.013(2) Å,b=14.653(3) Å,c=7.8693(16) Å,α=90°,β=97.06(3)°,γ=90°,V=1260.3(4) Å3,Z=4,F(000)=600,Dc=1.540 mg/cm3, the finalR1=0.0508, andωR2=0.1072for observed reflections withI>2σI. A total of 12162 reflections were collected, of which 2867 were unique (Rint=0.06999).

scholarly journals Crystal structure of (R)-5-[(R)-3-(4-chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone

2020 ◽  
Vol 76 (3) ◽  
pp. 400-403
Author(s):  
Ali Oubella ◽  
My Youssef Ait Itto ◽  
Aziz Auhmani ◽  
Abdelkhalek Riahi ◽  
Jean-Claude Daran ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Column Chromatography ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Compound C ◽  
Dimensional Network

The title compound, C17H18ClNO2, was prepared and isolated as a pure diastereoisomer, using column chromatography followed by a succession of fractional crystallizations. Its exact structure was fully identified via 1H NMR and confirmed by X-ray diffraction. It is built up from a central five-membered dihydroisoxazole ring to which a p-chlorophenyl group and a cyclohex-2-enone ring are attached in the 3 and 5 positions. The cyclohex-2-one and isoxazoline rings each exhibit an envelope conformation. The crystal packing features C—H...O, C—H...N and C—H...π interactions, which generate a three-dimensional network.

scholarly journals Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione

2019 ◽  
Vol 75 (1) ◽  
pp. 99-102
Author(s):  
Guy Lamoureux ◽  
Mónica Alvarado-Rojas ◽  
Leslie W. Pineda
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Carbonyl Group ◽  
Title Compound ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C ◽  
Dimensional Network

The title compound, C20H21NO2, an example of a stable 1,2-naphthoquinone, was determined by single-crystal X-ray diffraction analysis at 100 K. This structure illustrates steric buttressing of the adamantanyl group, forcing the N—H group into the coplanar aromatic C—H. The presence of strong delocalization between the planar N atom at the 4-position and the carbonyl group at the 2-position is indicated. In the crystal, C—H...O and C—H...π interactions link the molecules into a three-dimensional network.

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