Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-[(tert-but-oxy-carbon-yl)amino]-thia-zole-5-carboxyl-ate.

ABSTRACT: In the crystal of the title compound, C(11)H(16)N(2)O(4)S, molecules are linked via pairs of N-H?N hydrogen bonds to form inversion dimers. The dimers are linked by a weak C-H?O interaction to form chains propagating along direction [100].

SUBMITTER: Wang W

PROVIDER: S-EPMC3295515 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 2-[(tert-but-oxy-carbon-yl)amino]-thia-zole-5-carboxyl-ate.

Wang Weisong W Zhong Bohua B Shi Weiguo W

Acta crystallographica. Section E, Structure reports online 20120217 Pt 3

In the crystal of the title compound, C(11)H(16)N(2)O(4)S, molecules are linked via pairs of N-H⋯N hydrogen bonds to form inversion dimers. The dimers are linked by a weak C-H⋯O interaction to form chains propagating along direction [100]. ...[more]

PMID: 22412626

Similar Datasets

Methyl 2-(tert-but-oxy-carbonyl-amino)-1,3-thia-zole-5-carboxyl-ate.

Project description:The title compound, C(10)H(14)N(2)O(4)S, was synthesized by the reaction of methyl 2-amino-thia-zole-5-carboxyl-ate and di-tert-butyl carbonate. In this structure, the thia-zole ring is planar (mean deviation = 0.0011 Å). Two weak intra-molecular C-H⋯O hydrogen bonds are formed between two of the methyl groups and one carbonyl O atom, resulting in the formation of two twisted six-membered rings. Inter-molecular N-H⋯N hydrogen bonds link the mol-ecules to form centrosymmetric dimeric units, and the hydrogen-bond scheme is completed by inter-molecular C-H⋯O contacts.

| S-EPMC3007983 | biostudies-literature

Ethyl 4-[(4-chloro-phen-oxy)meth-yl]-2-(4-nitro-phen-yl)-1,3-thia-zole-5-carboxyl-ate.

Project description:The title compound, C(19)H(15)ClN(2)O(5)S, contains two mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the dihedral angles between the thia-zole ring and the pendant chloro-benzene and nitro-benzene rings are 72.14 (15) and 3.03 (15)°, respectively. The corresponding angles for mol-ecule B are 45.56 (16) and 1.51 (14)°, respectively. In the crystal, both mol-ecules form inversion dimers linked by pairs of weak C-H⋯O inter-actions.

| S-EPMC3239066 | biostudies-literature

Ethyl 2-(tert-butoxy-carbonyl-amino)-1,3-benzothia-zole-6-carboxyl-ate.

Project description:In the crystal of the title compound, C(15)H(18)N(2)O(4)S, inversion dimers are formed by inter-molecular N-H?N hydrogen bonds and weak C-H?O contacts. These dimers stack up along [100] through inversion-related ?-? inter-actions between thia-zole rings [centroid-centroid distance = 3.790?(2)?Å] and the thia-zole and benzene rings [centroid-centroid distance = 3.845?(2)?Å] and C-H?? contacts.

| S-EPMC2984018 | biostudies-literature

Ethyl 2-phenyl-5-trifluoro-methyl-1,3-thia-zole-4-carboxyl-ate.

Project description:In the title compound, C(13)H(10)F(3)NO(2)S, the dihedral angle between the thia-zole and phenyl rings is 5.15?(1)°. No inter-molecular hydrogen bonding is observed in the crystal structure.

| S-EPMC2959226 | biostudies-literature

Ethyl 4-[({[(6-chloro-pyridin-3-yl)meth-yl](meth-yl)amino}(4-fluoro-anilino)-methyl-idene)amino]-3-phenyl-2-sulfanyl-idene-2,3-dihydro-1,3-thia-zole-5-carboxyl-ate.

Project description:In the title compound, C(26)H(23)ClFN(5)O(2)S(2), the mean plane of the guanidine fragment makes dihedral angles of 58.94 (13), 78.37 (17) and 50.76 (15)°, respectively, with the attached thia-zole, pyridine and phenyl rings. The crystal structure features N-H⋯S and C-H⋯O hydrogen bonds and weak π-π stacking inter-actions [centroid-centroid separation = 3.7702 (17) Å]. The terminal methyl group of the eth-oxy-carbonyl group is disordered over two orientations in a 0.836 (10):0.164 (10) ratio.

| S-EPMC3394060 | biostudies-literature

Ethyl 2-[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]-4-methyl-thia-zole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)ClFN(3)O(2)S, the pyrazole ring is approximately planar with a maximum deviation of 0.001?(4)?Å and makes dihedral angles of 4.95?(19), 35.78?(18) and 54.73?(18)° with the thia-zole, fluoro-benzene and chloro-benzene rings, respectively. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains along the a axis.

| S-EPMC3009042 | biostudies-literature

Ethyl 1-tert-butyl-2-(4-hydr-oxy-3-methoxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(21)H(24)N(2)O(4), the benzimidazole ring system is almost planar, with a maximum deviation of 0.047?(1)?Å and makes a dihedral angle of 88.44?(5)° with the attached benzene ring. In the crystal, mol-ecules form infinite chains along the b axis by way of inter-molecular O-H?N and C-H?O inter-actions. Weak C-H?? also contribute to the stabilization of the crystal structure.

| S-EPMC2979157 | biostudies-literature

2-Amino-4-tert-butyl-5-(4-chloro-benz-yl)thia-zole.

Project description:In the title compound, C(14)H(17)ClN(2)S, the dihedral angle between the planes of the thia-zole and chloro-phenyl rings is 88.86 (3)°. In the crystal, inversion dimers occur, linked by pairs of N-H⋯N hydrogen bonds.

| S-EPMC2959929 | biostudies-literature

A solid solution of ethyl and <i>d</i> <sub>3</sub>-methyl 2-[(4-meth-yl-pyridin-2-yl)amino]-4-(pyridin-2-yl)thia-zole-5-carboxyl-ate.

Project description:The synthesis of ethyl 2-[(4-methyl-pyridin-2-yl)amino)-4-(pyridin-2-yl)thia-zole- 5-carboxyl-ate via the Hantzsch reaction and partial in situ transesterification during recrystallization from methanol-d 4 to the d 3-methyl ester, resulting in the title solid solution, ethyl 2-[(4-methyl-pyridin-2-yl)amino)-4-(pyridin-2-yl)thia-zole-5-carboxyl-ate-d 3-methyl 2-[(4-methyl-pyridin-2-yl)amino)-4-(pyridin-2-yl)thia-zole-5-carboxyl-ate (0.88/0.12), 0.88C17H16N4O2S·0.12C16D3H11N4O2S, is reported. The refined ratio of ethyl to d 3-methyl ester in the crystal is 0.880 (6):0.120 (6). The pyridine ring is significantly twisted out of the plane of the approximately planar picoline thia-zole ester moiety. N-H⋯N hydrogen bonds between the secondary amino group and the pyridine nitro-gen atom of an adjacent symmetry-related mol-ecule link the mol-ecules into polymeric hydrogen-bonded zigzag tapes extending by glide symmetry in the [001] direction. There is structural evidence for intra-molecular N⋯S chalcogen bonding and inter-molecular weak C-H⋯O hydrogen bonds between adjacent zigzag tapes.

| S-EPMC7405567 | biostudies-literature

Methyl 2-[(tert-but-oxy-carbon-yl)amino]-3-(4-hy-droxy-phen-yl)propano-ate.

Project description:In the title mol-ecule, C15H21NO5, the dihedral angle between the mean plane of the -N-C(=O)-O- group [maximum deviation = 0.002?(1)?Å for the C atom] and the benzene ring is 82.2?(2)°. In the crystal, O-H?O and N-H?O hydrogen bonds connect the mol-ecules, forming a two-dimensional network parallel to (001).

| S-EPMC3884495 | 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