Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Dimethyl 5-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxyl-ate.

ABSTRACT: The title compound, C(16)H(21)BO(6), has has approximate C(2) symmetry, but no crystallographically imposed mol-ecular symmetry. In the crystal, mol-ecules are packed into parallel columns along the a axis. Short inter-molecular C-H⋯O contacts stabilize the crystal packing.

SUBMITTER: Yi LT

PROVIDER: S-EPMC3274972 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

9-Phenyl-3,6-bis-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.

Project description:In the title compound, C(30)H(35)B(2)NO(4), the carbazole skeleton is essentially planar (r.m.s. deviation for all non-H atoms = 0.035?Å), and is oriented at a dihedral angle of 65.0?(3)° with respect to the adjacent phenyl ring.

| S-EPMC3212309 | biostudies-literature

9,9-Dioctyl-2,7-bis-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)-9H-fluorene.

Project description:In the title mol-ecule, C(41)H(64)B(2)O(4), the fluorene unit is essentially planar and the two octyl chains attached to the central C atom inhibit the mol-ecule from engaging in inter-molecular aromatic inter-actions. One of the octyl chains adopts a fully extended conformation, whereas the second incorporates a single gauche conformation. Of the two pinacolatoboronate groups attached at the 2,7-positions, one is partly disordered; one ring C atom and all four methyl groups are disordered equally over two positions.

| S-EPMC2962215 | biostudies-literature

4,4,5,5-Tetra-methyl-2-[1,3,6,8-tetra-bromo-7-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane.

Project description:The complete mol-ecule of the title compound, C(28)H(28)B(2)Br(4)O(4), is generated by the application of a centre of inversion. In the mol-ecule, the BO(2) plane is perpendicular to that through the pyrene ring [dihedral angle = 86.27?(13)°]. In the crystal, mol-ecules stack into columns along the b axis, the closest contact between these being of the type C-Br??.

| S-EPMC3297842 | biostudies-other

Crystal structure of 5,10,15-triphenyl-20-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)porphyrin.

Project description:In the title compound, C44H37BN4O2, the dihedral angle between the plane of the porphyrin macrocycle ring system [r.m.s. deviation = 0.159?(1)?Å] and those of three phenyl rings are 66.11?(4), 74.75?(4) and 57.00?(4)°. The conformational distortion is characterized by a mixture of ruffled, saddle and in-plane distortion modes. In the crystal, the porphyrin mol-ecules are linked by C-H?? inter-actions into supra-molecular chains running along the a-axis direction. A pair of bifurcated N-H?(N,N) hydrogen bonds occur across the central region of the macrocycle.

| S-EPMC4257212 | biostudies-literature

Ethyl 6-methyl-4-[2-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)thio-phen-3-yl]-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:A new Biginelli compound, C(18)H(25)BN(2)O(4)S(2), containing a boronate ester group was synthesized from a lithium bromide-catalysed reaction. The compound crystallizes with two independent mol-ecules in the asymmetric unit that differ mainly in the conformation of the ester functionality. The crystal structure is stabilized by inter-molecular N-H⋯O and N-H⋯S hydrogen bonds involving the 3,4-dihydro-pyrimidine-2(1H)-thione NH groups as donors and the carbonyl O and thio-phene S atoms as acceptors.

| S-EPMC2961284 | biostudies-literature

Tetra-methyl 4,4'-carbonyl-bis(benzene-1,2-dicarboxyl-ate).

Project description:In the mol-ecule of the title compound, C(21)H(18)O(9), the two aromatic rings are aligned at an angle of 49.7 (1)°.

| S-EPMC2968872 | biostudies-literature

9-[(Z)-2-(4,4,5,5-Tetra-methyl-1,3,2-dioxaborolan-2-yl)ethen-yl]-9H-carbazole.

Project description:The title compound, C20H22BNO2, has a polarized π-system due to resonance between N-C(H)=C(H)-B and ionic N+=C(H)-C(H)=B- canonical structures. The dihedral angles between the ethenyl plane (r.m.s. deviation for C2H2 = 0.0333 Å) with the ethenyl-C(NC2-pyrrole) plane (r.m.s. deviation CNC2 0.0423 Å) and the ethenyl-C(BO2-1,3,2-dioxaborolane) plane (r.m.s. deviation BCO2 0.0082 Å) are 45.86 (8) and 37.47 (8)°, respectively, and are greater than those found for the previously reported E-isomer [Hatayama & Okuno (2012 ▸) Acta Cryst. E68, o84]. In comparison with the E-isomer, the reduced planarity of Z-isomer results in a decrease of the contribution of the N+=C(H)-C(H)=B- canonical structure.

| S-EPMC9462315 | biostudies-literature

4,4,5,5-Tetra-methyl-1,3,2?-dioxa-phospho-lan-2-one.

Project description:The five-membered ring in the title compound, C(6)H(13)O(3)P, exists in an envelope conformation with one of the ring C atoms at the flap position. The coordination geometry around the P atom is a distorted tetra-hedron. The crystal structure is stabilized by several weak C-H?O and P-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3213595 | biostudies-literature

2-(4-Ferrocenylphen-yl)-4,4,5,5-tetra-methyl-1,3,2-dioxaborolane.

Project description:In the title compound,, [Fe(C(5)H(5))(C(17)H(20)BO(2))], the two near parallel cyclo-penta-dienyl rings of the ferrocene group are eclipsed. The benzene ring is tilted with respect to the attached cyclo-penta-diene ring by 17.0 (1)° and by 24.2 (1)° with respect to the dioxaborolane ring. The mol-ecules assemble in the crystal via C-H⋯π inter-actions between the cyclo-penta-dienyl H atoms and the benzene and cyclo-penta-dienyl rings of neighbouring mol-ecules.

| S-EPMC2959994 | biostudies-literature

N-Phenyl-N-[(E)-2-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)ethen-yl]aniline.

Project description:The title compound, C20H24BNO2, has a polarized π-system due to significant resonance between the N-C(H)=C(H)-B and ionic N+=C(H)-C(H)=B- canonical forms. The dihedral angles between the NC2B plane (r.m.s. deviation 0.0223 Å) and the C3N (r.m.s. deviation 0.0025 Å) and BCO2 (r.m.s. deviation 0.0044 Å) planes are 2.51 (12) and 3.09 (19)°, respectively. This indicates the lone pair of the nitro-gen atom and a vacant p orbital of the boron atom are conjugated with the central C=C bond. In comparison with the carbazole analogue [Hatayama & Okuno (2012 ▸). Acta Cryst. E68, o84], the C-N and C-B bonds are shorter. The results are well explained by the increase in the contribution of the N+=C(H)-C(H)=B- canonical form in the title compound.

| S-EPMC9028550 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data