Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-tert-Butyl 2-ethyl 5-chloro-3-(2-furo-yl)-1H-indole-1,2-dicarboxyl-ate.

ABSTRACT: In the title compound, C21H20ClNO6, the furan moiety is located above the mean plane of the indole ring and displays rotational disorder (i.e. rotation through 180°); the site occupancy of the major component is 0.809?(6). In the crystal, C-H?O inter-actions link the mol-ecules into chains which run parallel to the b axis.

SUBMITTER: Hassam M

PROVIDER: S-EPMC3588483 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-tert-Butyl 2-ethyl 5-chloro-3-(2-furo-yl)-1H-indole-1,2-dicarboxyl-ate.

Hassam Mohammad M Smith Vincent J VJ

Acta crystallographica. Section E, Structure reports online 20130228 Pt 3

In the title compound, C21H20ClNO6, the furan moiety is located above the mean plane of the indole ring and displays rotational disorder (i.e. rotation through 180°); the site occupancy of the major component is 0.809 (6). In the crystal, C-H⋯O inter-actions link the mol-ecules into chains which run parallel to the b axis. ...[more]

PMID: 23476614

Similar Datasets

1-tert-Butyl 2-ethyl 5-bromo-3-(thio-phen-2-ylcarbon-yl)-1H-indole-1,2-dicarboxyl-ate.

Project description:In the title compound, C(21)H(20)BrNO(5)S, the thio-phene group is located above the mean plane of the indole ring and displays rotational disorder (i.e. rotation through 180°). The site occupancy of the major component is 0.902 (2), while that of the minor component is 0.098 (2). In the crystal, pairs of weak C-H⋯O inter-actions link the mol-ecules into centrosymmetric dimers.

| S-EPMC3569770 | biostudies-literature

Di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl-ate.

Project description:In the title mol-ecule, C(16)H(25)NO(4), the non-H atoms, except for the two tert-butyl groups, are roughly planar (r.m.s. deviation of the non-H atoms = 0.086 Å). In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯O hydrogen bonds, forming R(2) (2)(10) ring motifs.

| S-EPMC3393944 | biostudies-literature

5-tert-Butyl 3-ethyl 1-isopropyl-4,5,6,7-tetra-hydro-1H-pyrazolo-[4,3-c]pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(17)H(27)N(3)O(4), the six-membered ring adopts a half-chair conformation with the N atom and the adjacent methyl-ene C atom displaced by -0.391 (2) and 0.358 (2) Å, respectively, from the plane of the other four atoms. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions.

| S-EPMC3238897 | biostudies-literature

2-tert-Butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl-ate.

Project description:In the title mol-ecule, C(13)H(19)NO(4), except for two C atoms of the tert-butyl group, the non-H atoms are almost coplanar (r.m.s. deviation = 0.2542?Å). In the crystal, mol-ecules are linked into centrosymmetric dimers by two inter-molecular N-H?O hydrogen bonds, forming an R(2) (2)(10) ring motif.

| S-EPMC3379292 | 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

(R)-Di-tert-butyl 1,1'-binaphthyl-2,2'-dicarboxyl-ate.

Project description:The crystal structure of the title compound, C(30)H(30)O(4), comprises two crystallographically independent half-mol-ecules which are completed by crystallographic twofold symmetry. The dihedral angles between the naphthalene ring planes are 85.83?(3) and 83.69?(3)° for the two molecules. The atoms of the tert-butyl group of one mol-ecule are disordered over two sets of sites with occupancies of 0.60:0.40. The crystal packing is achieved via ?-? stacking inter-actions between the naphthyl groups of adjacent mol-ecules, with a separation of 3.790?(1)?Å between the centroids of the rings.

| S-EPMC2968339 | biostudies-literature

Di-tert-butyl 2-benzoyl-hydrazine-1,1-dicarboxyl-ate.

Project description:The crystal structure of the title compound, C(17)H(24)N(2)O(5), was determined in the course of our studies on the preparation of two families of pseudopeptides, viz. hydrazino- and N-amino- peptides. The most significant inter-action in the crystal structure is a bifurcated inter-molecular N-H⋯O hydrogen bond.

| S-EPMC2915266 | biostudies-literature

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

Project description:In the title mol-ecule, C(21)H(24)N(2)O(3), the imidazole ring is essentially planar, with a maxium deviation of 0.015?(1)?Å. The dihedral angle between the benzene and imidazole rings is 65.47?(6)°. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N hydrogen bonds, forming zigzag chains along the c axis. The crystal structure is further stabilized by C-H?? inter-actions.

| S-EPMC2984033 | biostudies-literature

tert-Butyl 3-(8-bromo-4H,10H-1,2-oxazolo[4,3-c][1]benzoxepin-10-yl)-2-methyl-1H-indole-1-carboxyl-ate.

Project description:In the title compound, C(25)H(23)BrN(2)O(4), the seven-membered ring adopts a twisted-boat conformation. The indole ring system is planar within 0.021?(2)?Å and the ester group [-C(=O)-O-C-] is almost coplanar with it [dihedral angle = 3.0?(2)°]. The conformation of the ester group is influenced by intra-molecular C-H?O inter-actions. In the crystal structure, mol-ecules are linked into chains along the b axis by C-H?N hydrogen bonds.

| S-EPMC3007347 | biostudies-literature

Ethyl 1-sec-butyl-2-(4-chloro-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(20)H(21)ClN(2)O(2), the ethyl 1H-benzimidazole-5-carboxyl-ate ring system, excluding the methyl-ene and methyl H atoms, is almost planar, with a maximum deviation of 0.055 (1) Å, and makes a dihedral angle of 40.63 (4)° with the benzene ring. The sec-butyl group is disordered over two positions, with refined site occupancies of 0.855 (4) and 0.145 (4). In the crystal, mol-ecules are linked into chains along [010] via inter-molecular C-H⋯O hydrogen bonds and are further inter-connected by C-H⋯Cl inter-actions into two-dimensional networks parallel to (001). The crystal structure is further consolidated by C-H⋯π inter-actions.

| S-EPMC3008004 | 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