Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1'-Acetyl-3-phenyl-6-oxa-4-thia-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,3'-indolin]-2'-one.

ABSTRACT: In the title indoline compound, C(19)H(14)N(2)O(3)S, the pyrrolidine ring adopts an envelope conformation with the four-connected (spiro) C atom as the flap [displacement = 0.148 (3) Å]. The mean plane formed through the indoline unit is inclined at dihedral angles of 89.92 (16) and 59.54 (12)° with the thia-zole and phenyl rings, respectively; the dihedral angle between the latter rings is 9.55 (14)°. In the crystal, pairs of inter-molecular C-H⋯O hydrogen bonds link neighbouring mol-ecules into inversion dimers, producing R(2) (2)(6) hydrogen-bond ring motifs. Weak inter-molecular C-H⋯π as well as π-π inter-actions [centroid-centroid distance = 3.4041 (15) Å] further consolidate the crystal structure.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3007916 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2'-Methyl-3,5-diphenyl-spiro-[4,6-dioxa-2-aza-bicyclo-[3.2.0]hept-2-ene-7,4'-iso-quinoline]-1',3'(2'H,4'H)-dione.

Project description:In the title compound, C(25)H(18)N(2)O(4), the tetra-hydro-pyridine ring adopts a distorted envelope conformation with the spiro C atom at the flap position [deviation = 0.470?(2)?Å]. The dihydro-oxazole ring is planar (r.m.s. deviation = 0.013?Å) and it makes dihedral angles of 73.43?(8) and 4.24?(8)° with the two attached phenyl rings. The dihedral angle between oxetane and oxazole planes is 67.44?(9)°. In the crystal structure, C-H?O hydrogen bonds link neighbouring mol-ecules into zigzag chains along the b axis and these chains are linked via C-H?? inter-actions.

| S-EPMC2984019 | biostudies-literature

5-Meth-oxy-1,2',3-trimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

Project description:In the isoquinoline ring system of the title mol-ecule, C(16)H(16)N(2)O(5), the N-heterocyclic ring is in a half-boat conformation. The dioxaaza-spiro ring is essentially planar [maximum deviation = 0.022?(1)?Å] and forms a dihedral angle of 24.56?(4)° with the benzene ring.

| S-EPMC3120469 | biostudies-literature

1-Benzyl-5-meth-oxy-2',3-dimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

Project description:In the isoquinoline ring system of the title mol-ecule, C(22)H(20)N(2)O(5), the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-aza-spiro ring is essentially planar [maximum deviation = 0.026?(1)?Å] and forms dihedral angles of 22.53?(5) and 64.46?(5)° with the benzene and phenyl rings, respectively. The mol-ecular structure is stabilized by a weak intra-molecular C-H?O hydrogen bond, which generates an S(7) ring motif. In the crystal, mol-ecules are linked via weak inter-molecular C-H?O and C-H?N hydrogen bonds into layers parallel to (102).

| S-EPMC3120373 | biostudies-literature

(1S*,4'S*,5R*)-1-Isobutyl-5-meth-oxy-2',3-dimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

Project description:In the isoquinoline ring system of the title compound, C(19)H(22)N(2)O(5), the N-heterocyclic ring is in a half-chair conformation. The dioxa-2-aza-spiro ring is essentially planar [maximum deviation of 0.025?(1)?Å] and forms a dihedral angle of 23.51?(5)° with the benzene ring. In the crystal, mol-ecules are linked via weak inter-molecular C-H?O and C-H?N hydrogen bonds into chains along [010].

| S-EPMC3089195 | biostudies-literature

4-(2-Oxa-6-aza-spiro-[3.3]hept-6-yl)-benzo-nitrile.

Project description:In the title compound, C(12)H(12)N(2)O, the azetidine ring (r.m.s. deviation = 0.021?Å) and the oxetane ring (r.m.s. deviation = 0.014?Å) are nearly perpendicular to each other [dihedral angle = 89.7?(1)°]. The azetidine ring is twisted out of the plane of the benzene ring by 18.3?(1)°. In the crystal structure, mol-ecules are linked to form chains along the c axis by C-H?O hydrogen bonds.

| S-EPMC2979228 | biostudies-literature

(1S*,4'S*,5R*)-1-Isopropyl-5-meth-oxy-2',3-dimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

Project description:In the isoquinoline ring system of the title mol-ecule, C(18)H(20)N(2)O(5), the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-aza-spiro ring is essentially planar, with a maximum deviation of 0.029?(1)?Å, and makes a dihedral angle of 30.63?(5)° with the benzene ring. The mol-ecular structure is stabilized by a weak intra-molecular C-H?O hydrogen bond, which generates a S(6) ring motif. In the crystal, mol-ecules are linked via weak inter-molecular C-H?O hydrogen bonds into a three-dimensional supra-molecular network. Additional stabilization is provided by ?-? stacking inter-actions between symmetry-related benzene rings with a centroid-centroid distance of 3.6507?(5)?Å.

| S-EPMC3089152 | biostudies-other

Methyl 2-diphenyl-phosphor-yloxy-2-aza-bicyclo-[2.2.1]hept-5-ene-3-exo-carboxyl-ate.

Project description:In the title compound, C(20)H(20)NO(4)P, the dihedral angle between the phenyl rings is 68.52 (7)°. In the crystal structure, the mol-ecules are linked by a weak C-H⋯π(arene) inter-action along [010] involving the phenyl CH group and the phenyl rings. There are no further significant inter-molecular inter-actions.

| S-EPMC2968096 | biostudies-literature

3-(2,6-Dioxopiperidin-3-yl)-3-aza-bicyclo-[3.2.0]heptane-2,4-dione.

Project description:The title mol-ecule, C(11)H(12)N(2)O(4), consists of a 3-aza-bicyclo-[3.2.0]heptane group containing a nearly planar cyclo-butane ring (r.m.s. deviation of fitted atoms is 0.0609?Å), fused to a pyrrolidine ring, bonded to a 2,6-dioxopiperidine ring at the 3-position. The angle between the mean planes of the cyclo-butane and fused pyrrolidine ring is 67.6?(6)°. The dihedral angles between the mean planes of the pyrrolidine and cyclo-butane rings and the dioxopiperidine ring are 73.9?(2) and 62.4?(4)°, respectively. The pyrrolidine and dioxopiperidine rings are twisted about the 3-yl group [torsion angles = -55.0?(1) and 115.0?(1)°] in a nearly perpendicular manner. Crystal packing is influenced by extensive inter-molecular C-H?O and N-H?O inter-actions between all four carbonyl O atoms and H atoms from the cyclo-butane and dioxopiperidine rings, as well as between the N atom and an H atom from the cyclo-butane ring. In addition, weak ?-ring interactions also occur between H atoms from the cyclobutane ring and the five-membered pyrrolidine ring. As a result, mol-ecules are linked into infinite chains diagonally along the [101] plane of the unit cell in an alternate inverted pattern.

| S-EPMC2968123 | biostudies-literature

(1RS,4RS,5RS)-Methyl 2-(3,5-dinitro-benzo-yl)-2-oxa-3-aza-bicyclo-[3.3.0]oct-7-ene-4-carboxyl-ate.

Project description:The title compound, C(15)H(13)N(3)O(8), comprises two crystallographically independent mol-ecules in the asymmetric unit. In the crystal, intermolecular C-H?O hydrogen bonds link the molecules and short C=O?? contacts are seen.

| S-EPMC2977685 | biostudies-literature

7-Benzene-sulfonamido-3-ethenyl-8-oxo-5-thia-1-aza-bicyclo-[4.2.0]oct-2-ene-2-carboxylic acid methanol solvate.

Project description:In the title compound, C(15)H(14)N(2)O(5)S(2)·CH(4)O, the six-membered ring fused to the ?-lactam unit adopts a twisted conformation. In the crystal structure, the component mol-ecules are linked into a three-dimensional framework through inter-molecular N-H?S, N-H?O and O-H?O hydrogen bonds and C-H?O contacts.

| S-EPMC2977380 | 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