Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-tert-Butyl 1-ethyl 3-amino-1,4,5,6-tetra-hydro-pyrrolo-[3,4-c]pyrazole-1,5-dicarboxyl-ate.

ABSTRACT: The asymmetric unit of the title compound, C(13)H(20)N(4)O(4), contains two crystallographically independent mol-ecules in which the dihedral angles between the fused pyrrole and pyrazole rings are 5.06?(8) and 1.12?(8)°. In the crystal, mol-ecules are linked by inter-molecular N-H?O and N-H?N hydrogen bonds into chains parallel to the b axis.

SUBMITTER: Xia WB

PROVIDER: S-EPMC3089316 | biostudies-other | 2011 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5-tert-Butyl 1-ethyl 3-amino-1,4,5,6-tetra-hydro-pyrrolo-[3,4-c]pyrazole-1,5-dicarboxyl-ate.

Xia Wen-Bin WB Bai Xiao-Guang XG Liu Hong-Tao HT Wang Ju-Xian JX

Acta crystallographica. Section E, Structure reports online 20110416 Pt 5

The asymmetric unit of the title compound, C(13)H(20)N(4)O(4), contains two crystallographically independent mol-ecules in which the dihedral angles between the fused pyrrole and pyrazole rings are 5.06 (8) and 1.12 (8)°. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and N-H⋯N hydrogen bonds into chains parallel to the b axis. ...[more]

PMID: 21754458

Similar Datasets

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

Ethyl 1-benzyl-1,2,3,3a,4,10b-hexa-hydro-pyrrolo-[2',3':3,4]pyrrolo-[1,2-a]benzimidazole-2-carboxyl-ate.

Project description:The title mol-ecule, C(22)H(23)N(3)O(2), was obtained via an intra-molecular cyclo-addition of an azomethine ylide and an alkene tethered by a benzimidazole unit. The benzoimidazole unit is essentially planar, with an r.m.s. deviation of 0.0087?Å from the nine constituent atoms. It has a cis fusion of the two pyrrolidine rings as well as a cis ester appendage. The two pyrrolidine rings rings have envelope conformations. The crystal packing is stabilized by aromatic ?-? stacking of parallel benzimidazole ring systems, with a centroid-to-centroid distance of 3.518?(6)?Å. Weak inter-molecular C-H?O contacts may also play a role in the stability of the packing.

| S-EPMC3089295 | biostudies-literature

Ethyl 1,5-diphenyl-1H-pyrazole-4-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(18)H(16)N(2)O(2), contains two independent mol-ecules (A and B). In mol-ecule A, the pyrazole ring is inclined at angles of 48.86 (6) and 60.80 (6)° with respect to the two phenyl rings; the corresponding angles for mol-ecule B are 46.86 (6) and 58.63 (6)°. In the crystal, mol-ecules of type A are linked into sheets parallel to (001) via weak C-H⋯O hydrogen bonds, whereas the mol-ecules of type B are linked into chains along [010] via weak C-H⋯O hydrogen bonds.

| S-EPMC3008119 | 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

(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

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

Project description: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.

| S-EPMC3588483 | biostudies-literature

rac-Dimethyl 2-(tert-butyl-amino)-5-oxo-4,5-dihydro-pyrano[3,2-c]chromene-3,4-dicarboxyl-ate.

Project description:The title compound, C(20)H(21)NO(7), is asymmetric with a chiral centre located in the pyran ring and crystallizes as a racemate. The mol-ecular framework is somewhat bent; the coumarin moiety and the pyran ring are inclined by 7.85?(5)°. The mol-ecular structure is characterized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif, and the crystal packing is stabilized by inter-molecular C-H?O hydrogen bonds. The 3-carboxyl-ate O atom is involved in both of them, having a bifurcated character.

| S-EPMC3247363 | 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-other

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

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

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