Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Propyl 3,3-dibromo-2-hydroxy-pyrrolidine-1-carboxyl-ate.

ABSTRACT: The title compound, C(8)H(13)Br(2)NO(3), crystallizes as a non-merohedral twin with twin law -0.6 0 0.4/0 - 1 0 /1.6 0 0.6, and the structure has a refined twin domain ratio of 0.546?(5). The structure shows a compact conformation, with the ester unit roughly coplanar with a mean plane fitted through the non-H atoms of the pyrrolidine ring [dihedral angle = 8.23?(9)°]. In the crystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate an R(2) (2)(12) motif.

SUBMITTER: Nichol GS

PROVIDER: S-EPMC2983708 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Propyl 3,3-dibromo-2-hydroxy-pyrrolidine-1-carboxyl-ate.

Nichol Gary S GS Gunawan Steven S Xu Zhigang Z Dietrich Justin J Hulme Christopher C

Acta crystallographica. Section E, Structure reports online 20100213 Pt 3

The title compound, C(8)H(13)Br(2)NO(3), crystallizes as a non-merohedral twin with twin law -0.6 0 0.4/0 - 1 0 /1.6 0 0.6, and the structure has a refined twin domain ratio of 0.546 (5). The structure shows a compact conformation, with the ester unit roughly coplanar with a mean plane fitted through the non-H atoms of the pyrrolidine ring [dihedral angle = 8.23 (9)°]. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate an R(2) (2)(12) motif. ...[more]

PMID: 21580358

Similar Datasets

Ethyl 4'-ethenyl-2'-oxo-4-phenyl-2-(3,4,5-trimethoxy-phen-yl)spiro-[pyrrolidine-3,3'-indoline]-5-carboxyl-ate monohydrate.

Project description:In the title compound, C(31)H(32)N(2)O(6)·H(2)O, the pyrrolidine ring adopts an envelope conformation. The ethyl C atoms of the ethoxy-cabonyl group are disordered over two positions with occupancies of ca 0.80 and 0.20. Intra-molecular N-H⋯O hydrogen bonds form S(5) and S(6) ring motifs. Mol-ecules are linked into a three-dimensional framework by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, and by C-H⋯π inter-actions.

| S-EPMC2959656 | biostudies-literature

Hexa-kis-(propyl-ammonium) benzene-1,2,4,5-tetra-carboxyl-ate 2,5-dicarb-oxy-benzene-1,4-carboxyl-ate tetra-hydrate.

Project description:The title organic salt, 6C(3)H(10)N(+)·C(10)H(2)O(8) (4-)·C(10)H(4)O(8) (2-)·4H(2)O, contains seven independent entities in the asymmetric unit which comprises three propyl-ammonium cations, two water mol-ecules, half a 2,5-dicarb-oxy-benzene-1,4-carboxyl-ate dianion (H(2)btc(2-)) and half a benzene-1,2,4,5-tetra-carboxyl-ate tetra-anion (btc(4-)), the latter two anions being located about centres of inversion. One of the water mol-ecules is disordered over two positions in a 0.55 (2):0.45 (2) ratio. The combination of mol-ecular ions and water mol-ecules results in an extensive and complex three-dimensional network of hydrogen bonds, the network being made up of nine unique N-H⋯O inter-actions between the ammonium cations and the anions, as well as four unique O-H⋯O inter-actions between the water mol-ecules and the anions.

| S-EPMC3435833 | biostudies-literature

Ethyl 2-benzyl-1-propyl-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(21)H(23)NO(2), the dihedral angle between the indole ring system and the benzyl ring is 75.92?(9)°. The crystal packing is controlled by C-H?O and C-H?? inter-actions.

| S-EPMC2969616 | biostudies-literature

Dimethyl 3,3'-di-meth-oxy-biphenyl-4,4'-di-carboxyl-ate.

Project description:In the title compound, C18H18O6, the biphenyl moiety is twisted with a dihedral angle of 29.11 (10)°. The carbometh-oxy groups form C-C-C-O torsion angles of -18.3 (3) and -27.7 (3)° with the attached rings, as a result of steric hindrances from the nearby meth-oxy groups. In the absence of stacking inter-actions and with no H⋯O contacts shorter than 2.7 Å, the packing is dominated by weaker van der Waals inter-actions.

| S-EPMC3998533 | biostudies-literature

Propyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Project description:The title compound, C(11)H(11)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with propyl carbono-chloridate in toluene. The benzoisothiazolone ring system is approximately planar with a maximum deviation from the mean plane of 0.0226 (14) Å for the N atom. Weak inter-molecular C-H⋯O hydrogen bonding occurs in the crystal structure.

| S-EPMC3200959 | biostudies-literature

Diethyl 4-oxo-4H-[1,4'-bi-quinoline]-3,3'-di-carboxyl-ate.

Project description:In the title mol-ecule, C24H20N2O5, the quinoline and quinolinone moieties are practically perpendicular to each other, forming a dihedral angle of 89.06?(3)°. In the crystal, each moiety forms coplanar ?-stacked couples with the respective inversion equivalents. The quinolinone moieties overlap with their benzene rings with a centroid-centroid separation of 3.641?(2)?Å, whereas the quinoline moieties overlap with their pyridine rings with a separation of 3.592?(2)?Å. The resulting supra-molecular chains propargate along [101].

| S-EPMC4011309 | biostudies-literature

Dimethyl 3,3'-(phenyl-methyl-ene)bis-(1H-indole-2-carboxyl-ate).

Project description:In the title compound, C27H22N2O4, the two indole ring systems are approximately perpendicular to each other, with a dihedral angle of 84.5?(5)° between their planes; the benzene ring is twisted with respect to the two indole ring systems at angles of 78.5?(5) and 86.5?(3)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, weak C-H?O and C-H?N hydrogen bonds, and C-H?? inter-actions into a three-dimensional supra-molecular architecture.

| S-EPMC3790385 | biostudies-literature

Diethyl 3,3'-(phenyl-methyl-ene)bis-(1H-indole-2-carboxyl-ate).

Project description:In the title compound, C(29)H(26)N(2)O(4), the benzene ring is twisted by 73.5 (5) and 84.9 (3)° with respect to the mean planes of the two indole ring systems; the mean planes of the indole ring systems are oriented at a dihedral angle of 82.0 (5)°. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds into chains.

| S-EPMC3435799 | biostudies-literature

Ethyl 4-hydroxy-methyl-2-methyl-pyridine-5-carboxyl-ate.

Project description:The title compound, C(10)H(13)NO(3), was obtained as a by-product of the aldolization reaction of furo[3,4-c]pyridin-3(1H)-one with thio-phene-2-carboxaldehyde. The substituents on the pyridine ring are nearly coplanar, with an 8.1 (2)° rotation of the hydroxmethyl group from this plane. The mol-ecules assemble in the crystal structure as chains via O-H⋯N hydrogen bonding between the pyridine N atom and a neighbouring hydroxy-methyl OH group.

| S-EPMC2961239 | biostudies-literature

2,2-Diethyl 3,4-dimethyl 5-(4-cyano-phen-yl)pyrrolidine-2,2,3,4-tetra-carboxyl-ate.

Project description:The title compound, C(21)H(24)N(2)O(8), was synthesized by a 1,3-dipolar cyclo-addition reaction of dimethyl fumarate, diethyl 2-amino-malonate and 4-cyano-benzaldehyde. Both methyl ester groups display a trans configuration and the pyrrolidine ring possesses an envelope conformation, with the C atom in the 3-position as the flap. In the crystal, N-H?N hydrogen bonds and weak C-H?O inter-actions occur.

| S-EPMC3414296 | 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