Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro-[indoline-3,4'-pyran]-3'-carboxyl-ate.

ABSTRACT: In the mol-ecule of the title compound, C(16)H(13)N(3)O(4), the atoms of the spiro pyran ring are nearly planar with a maximum deviation of 0.095?(2)?Å. The indole and pyran rings are oriented at a dihedral angle of 87.3?(9)°. In the crystal, mol-ecules are linked by inter-molecular N-H?N and N-H?O hydrogen bonds.

SUBMITTER: Zhu SL

PROVIDER: S-EPMC3050260 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro-[indoline-3,4'-pyran]-3'-carboxyl-ate.

Zhu Song-Lei SL Liu Ting T

Acta crystallographica. Section E, Structure reports online 20101224 Pt 1

In the mol-ecule of the title compound, C(16)H(13)N(3)O(4), the atoms of the spiro pyran ring are nearly planar with a maximum deviation of 0.095 (2) Å. The indole and pyran rings are oriented at a dihedral angle of 87.3 (9)°. In the crystal, mol-ecules are linked by inter-molecular N-H⋯N and N-H⋯O hydrogen bonds. ...[more]

PMID: 21522738

Similar Datasets

Ethyl 6'-amino-5'-cyano-2'-methyl-2-oxospiro-[indoline-3,4'-pyran]-3'-carboxyl-ate.

Project description:In the title compound, C(17)H(15)N(3)O(4), the atoms of the spiro pyran ring are nearly planar with a maximum deviation of 0.0188 (14) Å. The benzene and pyrrole rings make a dihedral angle of 5.71 (6)°. The indole system and the pyran ring are oriented at a dihedral angle of 82.94 (3)°. The crystal structure is stabilized by inter-molecular classical and non-classical N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds.

| S-EPMC2979997 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of ethyl 2'-amino-5-bromo-3'-cyano-6'-methyl-2-oxo-spiro-[indoline-3,4'-pyran]-5'-carboxyl-ate.

Project description:The crystal used for structure determination contained, along with the title compound, C17H14BrN3O4, an admixture [0.0324 (11)] of its 7-bromo isomer. The 2,3-di-hydro-1H-indole ring system is nearly planar, while the conformation of the 4H-pyran ring is close to a flattened boat. The mean planes of these fragments form a dihedral angle of 86.67 (9)°. The carboxyl-ate group lies near the plane of 4H-pyran, its orientation is stabilized by an intra-molecular C-H⋯O contact. In the crystal, the mol-ecules are connected into layers by N-H⋯N and N-H⋯O hydrogen bonds. The most important contributions to the crystal packing are from H⋯H (33.1%), O⋯H/H⋯O (16.3%), N⋯H/H⋯N (12.1%), Br⋯H/H⋯Br (11.5%) and C⋯H/H⋯C (10.6%) inter-actions.

| S-EPMC9443792 | biostudies-literature

Ethyl 6-amino-5-cyano-4-isopropyl-2-methyl-4H-pyran-3-carboxyl-ate.

Project description:In the title compound, C(13)H(18)N(2)O(3), the two H atoms of the NH(2) group are engaged in hydrogen bonding with the N atom of the cyano group and with one O atom of the ethoxy-carbonyl group, building a chain parallel to the [100] direction. The N-H⋯N hydrogen bonds assemble the mol-ecules around inversion centres, forming dimers with an R(2) (2)(12) graph-set motif.

| S-EPMC2967956 | biostudies-literature

Ethyl 6-amino-5-cyano-2,4-bis-(4-methyl-phen-yl)-4H-pyran-3-carboxyl-ate.

Project description:In the title compound, C(23)H(22)N(2)O(3), the pyran ring adopts a twisted boat conformation. The tolyl rings and carboxyl-ate group are attached to the pyran ring with torsion angles of -77.1 (2), 59.5 (3) and 17.8 (3)°, respectively. The ethyl group is disordered over two orientations with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, mol-ecules are linked by N-H⋯N and N-H⋯O hydrogen bonds, generating a chain running the a axis. Weak C-H⋯O, C-H⋯N and C-H⋯π inter-actions are also observed.

| S-EPMC2983318 | biostudies-literature

Methyl 4'-(4-fluoro-phen-yl)-1'-methyl-3'-nitro-methyl-2-oxospiro-[indoline-3,2'-pyrrolidine]-3'-carboxyl-ate.

Project description:In the title compound, C(21)H(20)FN(3)O(5), the the pyrrolidine ring makes dihedral angles of 84.91 (6) and 62.38 (7)° with the oxindole unit and the fluoro-phenyl ring, respectively. The pyrrolidine ring assumes an envelope conformation with the spiro C atom as the flap. The crystal packing features weak N-H⋯N and C-H⋯O hydrogen bonds.

| S-EPMC3569805 | biostudies-literature

Methyl 3-[ferrocen-yl(hydr-oxy)meth-yl]-1-methyl-2'-oxospiro-[pyrrolidine-2,3'-indoline]-3-carboxyl-ate.

Project description:In the title compound, [Fe(C(5)H(5))(C(20)H(21)N(2)O(4))], the pyrrolidine ring exhibits an envelope conformation with the spiro-C atom deviating from the plane of the remaining four atoms. The pyrrolidine ring is almost perpendicular to the indolinone ring [dihedral angle = 87.52 (7)°]. The structure is stabilized by an intra-molecular O-H⋯N hydrogen bond and by inter-molecular C-H⋯O and N-H⋯O inter-actions.

| S-EPMC2977586 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of ethyl 6'-amino-2'-(chloro-meth-yl)-5'-cyano-2-oxo-1,2-di-hydro-spiro-[indoline-3,4'-pyran]-3'-carboxyl-ate.

Project description:The mol-ecular conformation of the title compound, C17H14ClN3O4, is stabilized by an intra-molecular C-H⋯O contact, forming an S(6) ring motif. In the crystal, the mol-ecules are connected by N-H⋯O hydrogen-bond pairs along the b-axis direction as dimers with R 2 2(8) and R 2 2(14) ring motifs and as ribbons formed by inter-molecular C-H⋯N hydrogen bonds. There are weak van der Waals inter-actions between the ribbons. The most important contributions to the surface contacts are from H⋯H (34.9%), O⋯H/H⋯O (19.2%), C⋯H/H⋯C (11.9%), Cl⋯H/H⋯Cl (10.7%) and N⋯H/H⋯N (10.4%) inter-actions, as concluded from a Hirshfeld surface analysis.

| S-EPMC8382051 | biostudies-literature

Ethyl 6-amino-5-cyano-2-methyl-4-propyl-4H-pyran-3-carboxyl-ate.

Project description:The pyran ring of the title compound, C(13)H(18)N(2)O(3), is almost planar (r.m.s. deviation = 0.059?Å). The crystal packing is stabilized by N-H?O and N-H?N hydrogen bonds.

| S-EPMC2971089 | biostudies-other

Crystal structure of isobutyl 4-(2-chloro-phen-yl)-5-cyano-6-{(E)-[(di-methyl-amino)-methyl-idene]amino}-2-methyl-4H-pyran-3-carboxyl-ate.

Project description:In the title compound, C21H24ClN3O3, the dihedral angle between the pyran ring (r.m.s. deviation = 0.037?Å) and the chloro-benzene ring is 88.56?(14)°. In the crystal, the mol-ecules are linked by C-H?O inter-actions, generating C(7) (001) chains.

| S-EPMC4384599 | biostudies-literature

3,4-Di-methyl-phenyl quinoline-2-carboxyl-ate.

Project description:In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 48.1 (5)°. The mean plane of the carboxyl-ate group is twisted from the mean planes of the latter by 19.8 (8) and 64.9 (5)°, respectively. The crystal packing features weak C-H⋯O inter-actions, which form chains along [010].

| S-EPMC3885092 | 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