Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-[N-(tert-butyl-sulfin-yl)carbamo-yl]benzoate.

ABSTRACT: The title compound, C(14)H(19)NO(4)S, was obtained in quanti-tative yield by Lewis acid-catalysed alcoholysis of a phtalimide precursor. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, centrosymmetric dimers are formed by pairs of N-H⋯O hydrogen bonds between the sulfinyl O atoms and the carbamoyl N-H group of a neighboring mol-ecule. C-H⋯O inter-actions feature in the crystal structure.

SUBMITTER: Honraedt A

PROVIDER: S-EPMC3238995 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Ethyl 4-[(3,5-di-tert-butyl-2-hy-droxy-benz-yl)amino]-benzoate.

Project description:The title amine, C(24)H(33)NO(3), has two substituted aromatic rings at either end of the -CH(2)NH- linkage [C(ar-yl)-CH(2)-NH-C(ar-yl) torsion angle = 77.4 (3)°]. The amino and hy-droxy groups are hydrogen-bond donors to the carbonyl O atom of an adjacent mol-ecule. These hydrogen bonds give rise to a chain that runs along the b axis. One of the tert-butyl groups is disordered over two positions with a site-occupation factor of 0.834 (6) for the major occupied site.

| S-EPMC3009098 | biostudies-literature

Ethyl 4-(tert-butyl-amino)-3-nitro-benzoate.

Project description:In the title compound, C(13)H(18)N(2)O(4), intra-molecular N-H⋯O, N-H⋯N and C-H⋯O (× 3) hydrogen bonds generate S(6) and S(5) ring motifs. There are two crystallographically independent mol-ecules (A and B) in the asymmetric unit. The nitro group is coplanar with the benzene ring, with O-N-C-C torsion angles of -0.33 (13) and 0.93 (14)° in mol-ecules A and B, respectively. In the crystal structure, neighbouring mol-ecules are linked together by inter-molecular C-H⋯O hydrogen bonds. In addition, the crystal structure is stabilized by π-π inter-actions with centroid-centroid distances ranging from 3.7853 (6) to 3.8625 (6) Å.

| S-EPMC2962174 | biostudies-literature

tert-Butyl N-{4-[N-(4-hy-droxy-phen-yl)carbamo-yl]benz-yl}carbamate.

Project description:In the title compound, C(19)H(22)N(2)O(4), the dihedral angle between the aromatic rings is 67.33 (2)°. In the crystal, mol-ecules are linked through N-H⋯O and O-H⋯O hydrogen bonds, generating a two-dimensional network lying parallel to (100). As a result of the twist of the mol-ecular skeleton and the hindrance of the tert-butyl groups, no π-π inter-actions exist between the aromatic rings.

| S-EPMC3470377 | biostudies-literature

2-Oxo-2H-chromen-4-yl 4-tert-butyl-benzoate.

Project description:In the title mol-ecule, C(20)H(18)O(4), the three methyl groups of the tert-butyl substituent show rotational disorder. Each methyl group is split over three positions, with refined site-occupation factors of 0.711?(4), 0.146?(3) and 0.144?(4). The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70?(7)° with respect to the planar chromene ring [maximum deviation = 0.046?(2)?Å]. The crystal structure features centrosymmetric R(2) (2)(8) dimers formed via C-H?O inter-actions, and these dimeric aggregates are connected by C-H?? inter-actions.

| S-EPMC3275277 | biostudies-literature

tert-Butyl N-[6-(N,N-dipropyl-carbamo-yl)-1,3-benzothia-zol-2-yl]carbamate.

Project description:The title compound C(19)H(27)N(3)O(3)S, crystallizes with two unique mol-ecules in the asymmetric unit. The benzene ring of each benzothia-zole unit carries a dipropyl-carbamoyl substituent in the 6-position and a tert-butyl carbamate unit on each thia-zole ring. In the crystal structure, inter-molecular N-H?N and weak C-H?O hydrogen bonds form centrosymmetric dimers. Additional C-H?O contacts construct a three-dimensional network. A very weak C-H?? contact is also present.

| S-EPMC2979059 | biostudies-literature

Di-n-butyl-ammonium 2-[(3,5-di-tert-butyl-4-hy-droxy-benz-yl)sulfan-yl]benzoate.

Project description:The title salt, C(8)H(20)N(+)·C(22)H(27)O(3)S(-), is a proton-transfer compound derived from the recently reported parent carb-oxy-lic acid [Alhadi et al. (2010). Acta Cryst. E66, o1787] by the addition of a second equivalent of di-n-butyl-amine, yielding the di-n-butyl-ammonium carboxyl-ate salt. The structure of the carboxyl-ate anion resembles that of the parent carb-oxy-lic acid. The main difference lies in the position of the H atom in the 4-hy-droxy group. In the anion the O-H bond is perpendicular, rather than parallel, to the benzyl ring. This position appears to facilitate hydrogen bonding to an O atom of the carboxyl-ate group of a symmetry-related anion. In addition, there are three N-H⋯O hydrogen bonds. In contrast, the neutral species hydrogen bonds via a carboxylic acid dimer. The dihedral angle between the benzene rings in the anion is 79.19 (7)°.

| S-EPMC3007956 | biostudies-literature

Ethyl 4-[(3,5-di-tert-butyl-2-hy-droxy-benzyl-idene)-amino]-benzoate.

Project description:The title compound, a Schiff base, C(24)H(31)NO(3), has a substituted aromatic ring at both ends of the azomethine linkage and these make a dihedral angle of 24.9?(1)°. There is an intra-molecular hydrogen bond between the hy-droxy group (donor) and the N atom of themazomethine linkage.

| S-EPMC3009105 | biostudies-literature

Crystal structure of (tert-butyl-carbamo-yl)(4-chloro-2-oxo-2H-chromen-3-yl)methyl acetate.

Project description:In the title compound, C17H18ClNO5, which was synthesized by reacting 4-chloro-3-formyl-coumarin, acetic acid and tert-butyl isocyanide, the acetamido side chain is convoluted with ring-to-side chain C-C-C-C, C-C-C-N and C-C-N-C torsion angles of -123.30?(14), -135.73?(12) and 176.10?(12)°, respectively. In the crystal, N-H?O and weak C-H?O hydrogen bonds are present, which together with ?-? coumarin-ring inter-actions [ring centroid separations = 3.4582?(8) and 3.6421?(9)?Å], give rise to a layered structure lying parallel to (001).

| S-EPMC4719945 | biostudies-literature

Methyl 4-[(pyrimidin-2-yl)carbamo-yl]benzoate.

Project description:Mol-ecules of the title compound, C(13)H(11)N(3)O(3), are connected into centrosymmetric dimers via inter-molecular N-H⋯N hydrogen bonds, generating an R(2) (2)(8) motif. The pyrimidine and the phenyl rings are twisted with respect to each other by an inter-planar angle of 61.3 (1)°.

| S-EPMC3151977 | biostudies-literature

Di-tert-butyl 2,2'-[(2-hydroxy-ethyl)aza-nedi-yl]diacetate.

Project description:In the title compound, C(14)H(27)NO(5), the hydr-oxy group and one of the acetate carbonyl O atoms are linked by an intra-molecular O-H⋯O hydrogen bond, forming an eight-membered ring. This inter-action gives rise to an asymmetric mol-ecular conformation.

| S-EPMC2971910 | 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