Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-But-oxy-carbonyl-5-oxo-l-proline ethyl ester.

ABSTRACT: The mol-ecular structure of the title compound, C12H19NO5, may be visualized as made up of two nearly perpendicular planes [dihedral angle = 87.39?(12)°] and its crystal structure is a good example of C-H?O inter-actions assuming significance in optimizing supra-molecular aggregation in crystals in a mol-ecule which is severely imbalanced in terms of donors to acceptor atoms. The pyrrolidine ring adopts a ((3) T 2) twist conformation with puckering parameters Q = 0.2630?(4)?Å and ? = 59?(9)°. The crystal structure features R 2 (4)(10) and R 3 (4)(26) ring motifs formed by four weak C-H?O inter-actions, leading to supra-molecular sheets lying parallel to the bc plane.

SUBMITTER: Rajalakshmi P

PROVIDER: S-EPMC3629616 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-But-oxy-carbonyl-5-oxo-l-proline ethyl ester.

Rajalakshmi P P Srinivasan N N Krishnakumar R V RV Razak Ibrahim Abdul IA Rosli Mohd Mustaqim MM

Acta crystallographica. Section E, Structure reports online 20130323 Pt 4

The mol-ecular structure of the title compound, C12H19NO5, may be visualized as made up of two nearly perpendicular planes [dihedral angle = 87.39 (12)°] and its crystal structure is a good example of C-H⋯O inter-actions assuming significance in optimizing supra-molecular aggregation in crystals in a mol-ecule which is severely imbalanced in terms of donors to acceptor atoms. The pyrrolidine ring adopts a ((3) T 2) twist conformation with puckering parameters Q = 0.2630 (4) Å and ϕ = 59 (9)°. Th ...[more]

PMID: 23634103

Similar Datasets

N-tert-But-oxy-carbonyl-α-(2-fluoro-benzyl)-l-proline.

Project description:In the title compound, C17H22FNO4, the pyrrolidine ring adopts an envelope conformation with the disordered com-ponents of the methylene C atom, with site occupancies of 0.896 (7) and 0.104 (7), being the flap on either side of the mean plane involving the other atoms of the ring. The carb-oxy-lic acid group forms dihedral angles of 72.06 (11) and 45.44 (5)° with the N-tert-but-oxy-carbonyl group and the 2-fluoro-benzyl group, respectively. In the crystal, two-dimensional layers of mol-ecules parallel to (001) are built through an R 4 (4)(23) motif generated via O-H⋯O, C-H⋯O and C-H⋯F inter-actions, and an R 2 (2)(11) motif generated by C-H⋯O and C-H⋯F inter-actions.

| S-EPMC3793788 | biostudies-literature

Ethyl 2-[(2-oxo-2H-chromen-7-yl)-oxy]acetate.

Project description:In the title compound, C13H12O5, the mean plane of the 2H-chromene ring system (r.m.s deviation = 0.026 Å) forms a dihedral angle of 81.71 (6)° with the mean plane of ethyl 2-hy-droxy-acetate moiety (r.m.s deviation = 0.034 Å). In the crystal, C-H⋯O hydrogen bonds result in the formation of zigzag layers parallel to the bc plane.

| S-EPMC3629532 | biostudies-literature

Crystal structure and metabolic activity of 4-(thien-2-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxy-lic acid eth-oxy-carbonyl-phenyl-methyl-ester.

Project description:In the title compound, C25H25NO5S, which exhibits metabolism-regulating activity, the 1,4-di-hydro-pyridine ring adopts a flattened boat conformation while the cyclo-hexenone ring is in an envelope conformation. Mol-ecules in the crystal are assembled into C(6) chains along the a-axis direction via N-H⋯O hydrogen bonds. The thienyl fragment is disordered over two sets of sites in a 0.7220 (19):0.2780 (19) ratio.

| S-EPMC6218899 | biostudies-literature

Pyramidalization of a carbonyl C atom in (2S)-N-(seleno-acet-yl)proline methyl ester.

Project description:The title compound, C8H13NO2Se, crystallizes as a non-merohedral twin with an approximate 9:1 component ratio with two symmetry-independent mol-ecules in the asymmetric unit. Our density-functional theory (DFT) computations indicate that the carb-oxy C atom is expected to be slightly pyramidal due to an n→ π* inter-action, wherein the lone pair (n) of the Se atom overlap with the anti-bonding orbital (π*) of the carbonyl group. Such pyramidalization is observed in one mol-ecule of the title compound but not the other.

| S-EPMC3648325 | biostudies-literature

Ethyl 5-bromo-3-eth-oxy-carbonyl-amino-1-benzofuran-2-carboxyl-ate.

Project description:In the title compound, C14H14BrNO5, the ester group is disordered [occupancy ratio 0.52?(2):0.48?(2)]. The major component is nearly coplanar with the benzofuran plane, subtending a dihedral angle of 7.84?(2)°, while the amide group is twisted out of the benzofuran plane making a dihedral angle of 39.69?(2)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, pairs of weak C-H?O hydrogen bonds link the mol-ecules into inversion dimers, which are further linked via strong N-H?O hydrogen bonds, generating a zigzag chain extending along [100].

| S-EPMC3588419 | biostudies-literature

Ethyl 8-meth-oxy-4-oxo-1,4-di-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C13H13NO4, the asymmetric unit contains four independent mol-ecules, each exhibiting an intra-molecular N-H?O hydrogen bond. The ethyl group in one of the four mol-ecules is disordered, with a refined occupancy ratio of 0.295?(16):0.705?(16). A face-to-face stacking inter-action is found between the benzene rings of the quinoline units of two of the mol-ecules [centroid-centroid distance = 3.541?(2)?Å], which are sandwiched by the other two mol-ecules through N-H?O hydrogen bonding. In the crystal, the sandwiched mol-ecules are assembled via stacking inter-actions along the b-axis direction with their translation-symmetry equivalents [centroid-centroid distance = 3.529?(2)?Å], and are further linked through N-H?O hydrogen bonding. The other two mol-ecules are linked via stacking inter-actions with their inversion-symmetry equivalents [centroid-centroid distances = 3.512?(3) and 3.716?(4)?Å] and via N-H?O hydrogen bonding.

| S-EPMC4051033 | biostudies-literature

Ethyl 2-(3-acetyl-6-methyl-2-oxo-2H-pyran-4-yl-oxy)acetate.

Project description:The title compound, C(12)H(14)O(6), features a roughly planar mol-ecule (r.m.s. deviation for all non-H atoms = 0.287?Å). In the crystal, the mol-ecules are held together by C-H?O hydrogen bonds.

| S-EPMC2979740 | biostudies-literature

Ethyl 2-(4-hydr-oxy-1-methyl-2-oxo-1,2-dihydro-quinolin-3-yl)acetate.

Project description:In the title compound, C(14)H(15)NO(4), the bicyclic fragment and the ester group form a dihedral angle of 86.7 (2)°. Inter-molecular O-H⋯O and C-H⋯O hydrogen bonding connects mol-ecules into a helix along the crystallographic b axis.

| S-EPMC2977667 | biostudies-literature

(RS)-2-Oxo-4-(1-phenyl-ethyl-amino)-1,2-dihydro-quinoline-3-carb-oxy-lic acid.

Project description:The mol-ecular structure of the title compound, C(18)H(16)N(2)O(3), does not differ in the crystals of the racemic mixture, (I), and the pure enantiomer, (II). In their crystal structures, inversion dimers occur in (I) via N-H⋯O hydrogen bonds and infinite chains in (II) also via N-H⋯O hydrogen bonds.

| S-EPMC3247446 | biostudies-literature

Crystal structure of N-{N-[N-(tert-but-oxy-carbon-yl)-l-α-aspart-yl]-l-α-aspart-yl}-l-α-aspartic acid 14,24,34-trimethyl ester 31-2-oxo-2-phenyl-ethyl ester {Boc-[Asp(OMe)]3-OPac}.

Project description:In the title homotripeptide {Boc-[Asp(OMe)]3-OPac}, C28H37N3O13, all peptide bonds adopt an s-trans conformation with respect to the N-H and C=O groups. In the crystal, N-H⋯O hydrogen bonds result in an infinite parallel β-sheet structure running along the b-axis direction. The Boc protecting group at the N-terminus of the peptide is disordered over two sites with occupancy factors of 0.504 (5) and 0.496 (5).

| S-EPMC6505608 | 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