Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tert-Butyl 2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C(8)H(12)N(2)O(2)S, the imidazole ring forms a dihedral angle of 5.9?(2)° with the mean plane of the carboxyl-ate group. In the crystal, mol-ecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers.

SUBMITTER: Lee PC

PROVIDER: S-EPMC3394004 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

tert-Butyl 2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxyl-ate.

Lee Pei-Chi PC Guo Yi-Cin YC Huang Bor-Hunn BH Chen Ming-Jen MJ

Acta crystallographica. Section E, Structure reports online 20120627 Pt 7

In the title mol-ecule, C(8)H(12)N(2)O(2)S, the imidazole ring forms a dihedral angle of 5.9 (2)° with the mean plane of the carboxyl-ate group. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers. ...[more]

PMID: 22798869

Similar Datasets

tert-Butyl 4-formyl-1H-imidazole-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(9)H(12)N(2)O(3), weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains. Further weak C-H⋯O hydrogen bonds together with π-π inter-actions [centroid-centroid distance = 3.672 (4) Å] between neighbouring chains lead to a double-chain structure propagating in [100].

| S-EPMC3007559 | biostudies-literature

tert-Butyl imidazole-1-carboxyl-ate.

Project description:In the title compound, C(8)H(12)N(2)O(2), mol-ecules are inter-connected by weak C-H?O contacts with H?O distances of 2.30?Å, resulting in the formation of chains along [100]. According to graph-set analysis, the unitary descriptor of these chains is C(5). In addition, there are ?-? stacking inter-actions between pyrazole rings (centroid distance = 3.878?Å and ring plane distance = 3.26?Å).

| S-EPMC2968161 | biostudies-literature

Di-tert-butyl 2,6,11-trioxo-2,3-dihydro-1H-anthra[1,2-d]imidazole-1,3-diacetate.

Project description:The fused-ring system of the title compound, C(27)H(28)N(2)O(7), which comprises one five- and three six-membered rings, is approximately planar (r.m.s. deviation = 0.133?Å), the system being buckled along the axis passing through the O atoms of the anthraquinone portion of the mol-ecule. Within the anthraquinone portion, the two benzene rings are aligned at 7.3?(2)°. In the crystal, one of the tert-butyl groups is disordered over two sets of sites in a 1:1 ratio. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3152101 | biostudies-literature

tert-Butyl 2-borono-1H-pyrrole-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(9)H(14)BNO(4), the boronic acid group and carbamate groups are nearly co-planar with the pyrrole ring, making dihedral angles of 0.1 (2) and 2.2 (2)°, respectively. Intra-molecular and inter-molecular O-H⋯O hydrogen bonds help to stabilize the structure, the latter interaction leading to inversion dimers..

| S-EPMC2969006 | biostudies-literature

tert-Butyl 6-amino-3,4-dihydro-2H-1,4-benzoxazine-4-carboxyl-ate.

Project description:The title mol-ecule, C(13)H(18)N(2)O(3), contains a benzene ring fused to an oxazine ring and one tert-but-oxy-carbonyl group bound to the N atom of the oxazine ring. A weak intra-molecular C-H?O inter-action occurs. In the crystal, inter-molecular N-H?O and C-H?O hydrogen bonds stack the mol-ecules down the b axis. Weak C-H?N contacts connect the stacks, generating a three-dimensional network.

| S-EPMC3011429 | biostudies-literature

tert-Butyl 6-acetamido-3,4-dihydro-2H-1,4-benzoxazine-4-carboxyl-ate.

Project description:The title mol-ecule, C(15)H(20)N(2)O(4), contains a benzene ring fused to an oxazine ring and one tert-but-oxy-carbonyl group bound to the N atom. An intra-molecular C-H⋯O inter-action occurs. In the crystal, mol-ecules are linked through inter-molecular N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC2983301 | biostudies-literature

Ethyl 1-tert-butyl-5-phenyl-1H-pyrazole-4-carboxyl-ate.

Project description:In the title compound, C(16)H(20)N(2)O(2), the pyrazole ring is essentially planar [maximum deviation = 0.008 (2) Å] and is inclined at an angle of 82.82 (10)° with respect to the phenyl ring. The crystal packing is consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers stacked along the a axis.

| S-EPMC3007952 | biostudies-literature

Butyl 3-oxo-2,3-dihydro-benzo[d][1,2]thia-zole-2-carboxyl-ate.

Project description:The title compound, C(12)H(13)NO(3)S, was synthesised by the reaction of benzo[d]isothia-zol-3(2H)-one with butyl alcohol in toluene. The benzoisothia-zolone ring system is almost planar with a mean deviation of 0.041?(1)?Å. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3239047 | biostudies-literature

tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxyl-ate.

Project description:The reaction of (E)-tert-butyl 4-[3-(dimethyl-amino)acrylo-yl]piperidine-1-carboxyl-ate with methyl-hydrazine leads to the formation of the title compound, C(14)H(23)N(3)O(2), with a 1-methyl-1H-pyrazol-5-yl substituent. The plane of the pyrazole ring forms a dihedral angle of 33.4 (1)° with the approximate mirror plane of the piperidine ring.

| S-EPMC2969088 | biostudies-literature

Ethyl 2-(4-methyl-benzo-yl)-2,3-dihydro-1H-indene-2-carboxyl-ate.

Project description:The title compound, C20H20O3, contains two fused rings with a quaternary carbon centre connecting p-toluoyl and eth-oxy-carbonyl groups. The dihedral angle between the fused benzene ring and the three-C-atom plane (derived from O=C-C-C=O) is 82.5 (4)°, whereas the dihedral angle between the planes of the benzene rings is 53.4 (2)°. In the crystal, molecules are linked via C-H⋯Oester hydrogen bonds, forming chains propagating along [010].

| S-EPMC3629534 | 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