Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (S)-1-O-tert-butyl-diphenyl-silylglycerol: eight chiral mol-ecules in a triclinic cell.

ABSTRACT: The asymmetric unit of the title compound {systematic name: 3-[(tert-butyl-diphenyl-sil-yl)-oxy]propane-1,2-diol, C₁₉H₂₆O₃Si}, contains eight chiral mol-ecules (Z' = 8). These mol-ecules are connected via a complex system of hydrogen bonds into an infinite assembly along the [100] axis; hydro-phobic tert-butyl and phenyl groups form an external coating of the assembly. These assemblies are packed by weak inter-molecular inter-actions in a peculiar formation resembling a 'header bond' masonry brick wall. Disorder of flexible fragments increases with temperature but the same crystal structure exists from 120 to 220?K (and most probably to the melting point at 334?K).

SUBMITTER: Doboszewski B

PROVIDER: S-EPMC6127698 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of (S)-1-O-tert-butyl-diphenyl-silylglycerol: eight chiral mol-ecules in a triclinic cell.

Doboszewski Bogdan B Nazarenko Alexander Y AY Nemykin Victor N VN Silva Maria Joselice E MJE

Acta crystallographica. Section E, Crystallographic communications 20180831 Pt 9

The asymmetric unit of the title compound {systematic name: 3-[(tert-butyl-diphenyl-sil-yl)-oxy]propane-1,2-diol, C19H26O3Si}, contains eight chiral mol-ecules (Z' = 8). These mol-ecules are connected via a complex system of hydrogen bonds into an infinite assembly along the [100] axis; hydro-phobic tert-butyl and phenyl groups form an external coating of the assembly. These assemblies are packed by weak inter-molecular inter-actions i ...[more]

PMID: 30225135

Similar Datasets

Crystal structure of tert-butyl-diphenyl-phosphine oxide.

Project description:In the structure of the title triorganophosphine oxide, C16H19OP, the P-O bond is 1.490?(1)?Å. The P atom has a distorted tetrahedral geometry. The O atom inter-acts with both phenyl groups of a neighboring mol-ecule [C?O = 2.930?(3) and 2.928?(4)?Å]. The C-O interaction directs an extended supramolecular arrangement along the a-axis.

| S-EPMC4459331 | biostudies-literature

Crystal structure of a 2:1 piroxicam-gentisic acid co-crystal featuring neutral and zwitterionic piroxicam mol-ecules.

Project description:A new 2:1 co-crystal of piroxicam and gentisic acid [systematic name: 4-hy-droxy-1,1-dioxo-N-(pyridin-2-yl)-2H-1?6,2-benzo-thia-zine-3-carboxamide-2-(4-oxido-1,1-dioxo-2H-1?6,2-benzo-thia-zine-3-amido)-pyridin-1-ium-2,5-di-hydroxy-benzoic acid, 2C15H13N3O4S·C7H6O4] has been synthesized using a microfluidic platform and initially identified using Raman spectroscopy. In the co-crystal, one piroxicam mol-ecule is in its neutral form and an intra-molecular O-H?O hydrogen bond is observed. The other piroxicam mol-ecule is zwitterionic (proton transfer from the OH group to the pyridine N atom) and two intra-molecular N-H?O hydrogen bonds occur. The gentisic acid mol-ecule shows whole-mol-ecule disorder over two sets of sites in a 0.809?(2):0.191?(2) ratio. In the crystal, extensive hydrogen bonding between the components forms layers propagating in the ab plane.

| S-EPMC5137592 | biostudies-literature

A triclinic polymorph of bis-(?-di-tert-butyl-phosphanido)bis-[(di-tert-butyl-phosphane)palladium(I)].

Project description:A new polymorph of the title compound, [Pd(2)(C(8)H(18)P)(2)(C(8)H(19)P)(2)], has been found. It belongs to the triclinic P-1 space group, whereas the known form [Leoni, Sommovigo, Pasquali, Sabatino & Braga (1992 ?), J. Organo-met. Chem.423, 263-270] crystallizes in the monoclinic C2/c space group. The title compound features a dinuclear palladium complex with a planar central Pd(2)(?-P)(2) core (r.m.s. deviation = 0.003?Å). The Pd-Pd distance of 2.5988?(5)?Å is within the range of a Pd(I)-Pd(I) bond. The mol-ecules of both polymorphs are located on a crystallographic centre of inversion. The mol-ecular conformations of the two polymorphs are essentially identical. The crystal packing patterns, on the other hand, are slightly different.

| S-EPMC3379177 | biostudies-literature

Synthesis and crystal structure of a new hybrid organic-inorganic material containing neutral mol-ecules, cations and hepta-molybdate anions.

Project description:The title compound, hexa-kis-(2-methyl-1H-imidazol-3-ium) hepta-molybdate 2-methyl-1H-imidazole disolvate dihydrate, (C4H7N2)6[Mo7O24]·2C4H6N2·2H2O, was prepared from 2-methyl-imidazole and ammonium hepta-molybdate tetra-hydrate in acid solution. The [Mo7O24]6- hepta-molybdate cluster anion is accompanied by six protonated (C4H7N2)+ 2-methyl-imidazolium cations, two neutral C4H6N2 2-methyl-imidazole mol-ecules and two water mol-ecules of crystallization. The cluster consists of seven distorted MoO6 octa-hedra sharing edges or vertices. In the crystal, the components are linked by N-H⋯N, N-H⋯O, O-H⋯O, N-H⋯(O,O) and O-H⋯(O,O) hydrogen bonds, generating a three-dimensional network. Weak C-H⋯O inter-actions consolidate the packing.

| S-EPMC6659346 | biostudies-literature

Crystal structure of tert-butyl-N-phenyl-carbonitrilium tetra-chlorido-aluminate.

Project description:In the title compound, (C11H14N)[AlCl4], the nitrilium (systematic name: 2,2-dimethyl-N-phenyl-propane-nitrilium) ion adopts a slightly distorted linear configuration [C-N C = 178.87?(16) and N C-C = 179.13?(17)°]. In the crystal, while there are no inter-molecular hydrogen bonds, pairs of nitrilium ions are linked through ?-? inter-actions [inter-centroid distance = 3.8091?(13)?Å].

| S-EPMC4257323 | biostudies-literature

Crystal structure of 2-tert-butyl-1,3-thia-zolo[4,5-b]pyridine.

Project description:The title compound, C10H12N2S, does not contain any strong hydrogen-bond donors but two long C-H?N contacts are observed in the crystal structure, with the most linear inter-action linking mol-ecules along [010]. The ellipsoids of the tert-butyl group indicate large librational motion.

| S-EPMC4186112 | biostudies-literature

(Di-tert-butyl-phosphan-yl)bis-(diphenyl-phosphan-yl)phosphane.

Project description:The title phosphane, C(32)H(38)P(4) or (Ph(2)P)(2)P(P(t)Bu(2)), has a P atom that is linked to another three P atoms in a pyramidal configuration; the P-P distances in the range 2.2231?(7)-2.2446?(7)?Å indicate that the P-P bonds are single bonds.

| S-EPMC2961699 | biostudies-literature

Synthesis and crystal structure of 1,3-di-tert-butyl-2-chloro-4,4-diphenyl-1,3,2?3,4-di-aza-phospha-siletidine.

Project description:The chemical reaction of di-lithium N,N'-di( t but-yl)-Si,Si-di-phenyl-silanedi-amide and PCl3 yielded an off-white solid. Sublimation of the crude product under reduced pressure at elevated temperature gave colourless prismatic crystals of the title compound, C20H28ClN2PSi, which crystallizes in the non-centrosymmetric monoclinic space group Cc. The asymmetric unit of the crystal structure contains one mol-ecule and it is dominated by the central SiN2P four-membered ring, which is almost planar with a mean deviation of the atoms from the best plane of 0.014?Å. The angles between the plane defined by the silicon atom and the two nitro-gen atoms and the best planes of the Si-phenyl groups are 85.1?(2) and 77.4?(2)°, with the tilt of the phenyl rings in the opposite direction. Both tert-butyl groups suffer from a two-position rotational disorder with site occupancies of 0.752?(6)/0.248?(6) and 0.878?(9)/0.122?(9). The P-Cl bond [2.2078?(17)?Å] is remarkably elongated compared to the P-Cl distance in PCl3 [2.034?Å; Galy & Enjalbert (1982). J. Solid State Chem. 44, 1-23].

| S-EPMC6399688 | biostudies-literature

1,1,3,3-Tetra-tert-butyl-2,2-diisopropyl-4,4-diphenyl-cyclo-tetra-silane.

Project description:The molecule in the structure of the title compound, C34H60Si4, lies on a twofold rotation axis that passes through the two Si atoms, resulting in a planar cyclo-tetra-silane ring. The dihedral angle between the cyclo-tetra-silane ring and the phenyl ring is 68.20?(5)°. The Si-Si bonds [2.4404?(8) and 2.4576?(8)?Å] are longer than a standard Si-Si bond (2.34?Å) and the C-Si-C bond angle [97.07?(14)°] of the phenyl-substituted Si atom is smaller than the tetra-hedral bond angle (109.5°). These long bonds and small bond angle are favorable for reducing the steric hindrance among the bulky substituents.

| S-EPMC3588281 | biostudies-literature

Dichloridobis(di-tert-butyl-methyl-phosphine oxide-?O)diphenyl-tin(IV).

Project description:The complete mol-ecule of the title compound, [Sn(C(6)H(5))(2)Cl(2)(C(9)H(21)OP)(2)], is generated by crystallographic inversion symmetry, the Sn atom is located on a special position of site symmetry . The Sn atom adopts an all-trans SnC(2)O(2)Cl(2) octa-hedral geometry. As a consequence of the bulky substituents at the O atom, the P-O-Sn bond angle is 163.9?(3)°.

| S-EPMC2961504 | biostudies-literature