Bis(tert-butyldimethylsilyl)(2,6-diisopropylphenyl)phosphane: the first structure of an organophosphane with twotert-butyldimethylsilyl (TBDMS) substituents

2012 ◽  
Vol 68 (10) ◽  
pp. o381-o382 ◽  
Author(s):  
René T. Boeré ◽  
Mona Taghavikish
Keyword(s):  
Title Compound ◽  
Silyl Group ◽  
Space Group ◽  
Aryl Ring ◽  
Compound C ◽  
Trigonal Pyramid ◽  
Isolated Molecules

The title compound, C24H47PSi2, is the first organophosphane bearing twotert-butyldimethylsilyl (TBDMS) groups to be crystallographically characterized, even though TBDMS is a very popular bulky silyl group. The structure is a considerably flattened trigonal pyramid, with the sum of the C/Si—P—C/Si angles being 333.35 (6)°, which can be attributed to the steric pressure from the three bulky groups. The P—Si distances [2.2605 (6) and 2.2631 (6) Å] are normal, while the P—C distance [1.8646 (12) Å] is long (outside the s.u. values) compared with related structures. The plane of the aryl ring approximately bisects the Si—P—Si angle, quite unlike the secondary (tert-butyldimethylsilyl)(2,6-diisopropylphenyl)phosphane bearing only one TBDMS group, in which the single Si atom is perpendicular to the aryl ring. The title structure conforms closely to that predicted from B3LYP/6-31G(d) calculations, although the calculations overestimate the degree of planarity. The compound crystallizes centrosymmetrically in the space groupP\overline{1} as isolated molecules.

Crystal and molecular structure of di-o-anisylketone

1985 ◽  
Vol 63 (12) ◽  
pp. 3374-3377 ◽  
Author(s):  
C. Faerman ◽  
S. C. Nyburg ◽  
G. Punte ◽  
B. E. Rivero ◽  
A. A. Vitale ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Twist Conformation ◽  
Oxygen Atoms

The crystal and molecular structure of the title compound, C15H14O3, is described. Crystals are monoclinic, space group P21/n, a = 9.893(5), b = 10.719(5), c = 12.136(3) Å, β = 90.56(3)°. The molecule has a twist conformation and interactions between oxygen atoms of the methoxyl groups are thought to play some part in this.

scholarly journals Methyl 3-(4-hydroxyphenyl)propionate

IUCrData ◽  
2018 ◽  
Vol 3 (11) ◽  
Author(s):  
Moaz M. Abdou ◽  
Magdalini Matziari ◽  
Paul M. O'Neill ◽  
Eric Amigues ◽  
Ruixue Zhou ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Phenyl Ring ◽  
Space Group ◽  
Compound C ◽  
Phenolic Group

The title compound, C10H12O3, crystallizes in the orthorhombicP212121space group. The structure contains a phenolic group with the OH being coplanar with the phenyl ring. The structure exhibits significant hydrogen bonding between the O—H group of one molecule and the CO group of an adjacent one. These O—H...O=C interactions form chains of molecules parallel to thebaxis. No π–π or C—H...π intermolecular interactions are observed.

scholarly journals [1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Muhammed Yousufuddin ◽  
Ruth Morales ◽  
Waleed Cassis ◽  
Gary W. Brown ◽  
Ravi P. Singh ◽  
...  
Keyword(s):  
Title Compound ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C

The title compound, C20H20N2O2, crystallizes in theP21/cspace group with one molecule in the asymmetric unit. It contains an amine with a cyano substituent and hence is classified as a cyanamide. One terminal CH3group is disordered over two positions with occupancies of 0.874 (9)/0.126 (9).

Crystal Structure of 4-(1-Hydroxypropyl)- isochroman-1,3-dione

2009 ◽  
Vol 64 (3) ◽  
pp. 328-330 ◽  
Author(s):  
Akoun Abou ◽  
Severin D. Goulizan Bi ◽  
Leopold Kaboré ◽  
Abdoulaye Djandé ◽  
Adama Saba ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Stacking Interactions ◽  
Triclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Π Stacking

The title compound (C12H10O4) crystallizes in the triclinic space group P1̄ with a = 7.367(3), b = 8.1188(3), c = 9.549(5) Å, α = 74.034(1)°, β = 84.374(2)°, γ = 64.581(3)°, Z = 2, and dcalc = 1.462 g cm−3. It exhibits a strong intramolecular O-H···O hydrogen bond and exists as the exocyclic enolic tautomer as it has been observed in solution. The structure is stabilized by C-H···π, C-O···π and π-π stacking interactions between benzene and pyran rings.

Notizen: Molekül- und Kristallstruktur des 2,4-Bis(diisopropylamino)-3-phenyl-1,3,2,4-thiazadiboretidins / Crystal and Molecular Structure of 2,4-Bis(diisopropylamino)-3-phenyl-1,3,2,4-thiazadiboretidine

1989 ◽  
Vol 44 (7) ◽  
pp. 853-856 ◽  
Author(s):  
Carl D. Habben ◽  
Mathias Noltemeyer
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Structure Refinement ◽  
Space Group ◽  
X Ray ◽  
Compound C

The title compound, C18H33B2N3S, isolated from the reaction of 3,5-bis(diisopropylamino)-1,2,4,3,5-dithiazadiborolidine with elemental sodium, crystallizes in space group P1̅ with cell constants a = 1034.3(6), b = 1230.4(8), c = 1728.5(12) pm, α = 97.50(6), β = 97.95(5), γ = 90.17(5)° and Z = 4. X-ray structure refinement converged at R = 0.087, wR = 0.085, w-1 = σ2(F0) + 0.004 Fo2. The fourmcmbered ring B2NS is planar, the angle B—S—B being 70°.

scholarly journals (E)-4-[(1-Benzyl-4-benzylidene-2,5-dioxopyrrolidin-3-yl)methyl]benzaldehyde 0.25-hydrate

2012 ◽  
Vol 68 (4) ◽  
pp. o1184-o1184 ◽  
Author(s):  
Tao Yu ◽  
Yimin Hu
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Title Compound ◽  
Crystal Packing ◽  
Membered Ring ◽  
Dihedral Angles ◽  
Inversion Center ◽  
Space Group ◽  
Compound C ◽  
Centrosymmetric Dimers

The crystal structure of the title compound, C26H21NO3·0.25H2O, reveals one stereogenic centre in the molecule. Nevertheless, due to the observed centrosymmetric space group, both enantiomers are present in the crystal packing. The water molecule of crystallisation is located on a crystallographic inversion center. The molecule contains one five-membered ring (A) and three six-membered rings (benzyl ringB, benzylidene ringCand formylbenzyl ringD). All four rings are not coplanar: the dihedral angles between ringsAandB,AandC, andAandDare 70.35 (9), 33.8 (1) and 60.30 (9)°, respectively. In the crystal, pairs of weak C—H...O interactions lead to the formation of centrosymmetric dimers. Additional C—H...O interactions link the dimers into chains along [011].

Enantiomerically pure (1S,5R) and racemic 3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate

2012 ◽  
Vol 68 (8) ◽  
pp. o298-o301
Author(s):  
Brian Frøstrup ◽  
Dan Peters ◽  
Andrew D. Bond
Keyword(s):  
Title Compound ◽  
Molecular Conformation ◽  
Thiophene Ring ◽  
Membered Ring ◽  
Group Symmetry ◽  
Asymmetric Unit ◽  
Enantiomerically Pure ◽  
Space Group ◽  
Compound C ◽  
Pure Enantiomer

The title compound, C15H16NS+·C2H3O2−, has been crystallized as both a pure enantiomer (1S,5R) and a racemate. The racemate crystallizes in the space groupCc, with molecules of opposite handedness related to each other by the action of thec-glide. The enantiomer is essentially isostructural with the racemate, except that the glide symmetry is violated by interchange of CH and CH2groups within the seven-membered ring. The space-group symmetry is reduced toP1 with two molecules in the asymmetric unit. The enantiomer structure shows disorder of the thiophene ring for one of the molecules in the asymmetric unit. The major component of the disorder has the thiophene ring in the same position as in the racemate, but generates a higher-energy molecular conformation. The minor disorder component has different intermolecular interactions but retains a more stable molecular conformation.

Synthesis and photophysical properties of 2,5,8,11-tetrakis(5-hexylthiophen-2-yl)tetrathieno[2,3-a:3′,2′-c:2′′,3′′-f:3′′′,2′′′-h]naphthalene

2013 ◽  
Vol 69 (6) ◽  
pp. 634-637 ◽  
Author(s):  
Libin Gao
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Photophysical Properties ◽  
Planar Geometry ◽  
Monoclinic Space Group ◽  
Slow Evaporation ◽  
Space Group ◽  
Compound C ◽  
Alkyl Side Chains ◽  
The Mean

The title compound, C58H64S8, has been prepared by Pd-catalysed direct C—H arylation of tetrathienonaphthalene (TTN) with 5-hexyl-2-iodothiophene and recrystallized by slow evaporation from dichloromethane. The crystal structure shows a completely planar geometry of the TTN core, crystallizing in the monoclinic space groupP21/c. The structure consists of slipped π-stacks and the interfacial distance between the mean planes of the TTN cores is 3.456 (5) Å, which is slightly larger than that of the comparable derivative of tetrathienoanthracene (TTA) with 2-hexylthiophene groups. The packing in the two structures is greatly influenced by both the aromatic core of the structure and the alkyl side chains.

scholarly journals (1S,2R,8R)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-10-en-9-one

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Mustapha Ait Elhad ◽  
Ahmed Benharref ◽  
Lahcen El Ammari ◽  
Mohamed Saadi ◽  
Abdelouahd Oukhrib ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Membered Ring ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Space Group ◽  
Axis Direction ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H23Cl2NO, crystallizes in the monoclinic space groupP21with two independent molecules (AandB) in the asymmetric unit. They have essentially the same conformation. Each molecule is built up from fused six- and seven-membered rings and an additional three-membered ring. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, while the seven-membered ring displays a boat conformation. In the crystal, molecules are linked into chains propagating along thea-axis direction by N—H...O hydrogen bonds.

scholarly journals 4-Fluoro-2-({[(2R)-1-hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)phenol

IUCrData ◽  
2020 ◽  
Vol 5 (12) ◽  
Author(s):  
Fanrui Sha ◽  
Adam R. Johnson
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Title Compound ◽  
Tertiary Alcohol ◽  
Orthorhombic Space Group ◽  
Alcohol Group ◽  
Space Group ◽  
Compound C ◽  
Hydrogen Bonding Network

The title compound, C28H24FNO2, crystallizes in the orthorhombic space group P212121. A hydrogen-bonding network between the tertiary alcohol group and the fluoro substituent results in [010] chains in the solid state.

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