Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(6,6-Dimethyl-1-phenyl-6,7-di-hydro-5H-pyrrolizin-2-yl)(thio-phen-2-yl)methanone.

ABSTRACT: In the title compound, C20H19NOS, the pyrrolizine ring is essentially planar (r.m.s. deviation = 0.001?Å) while the fused dihydro-pyrrolizine ring adopts an envelope comformation with the C atom bearing the methyl substituents as the flap. The dihedral angles between the pyrrolizine and the phenyl and thio-phene rings are 34.54?(7) and 44.93?(7)°, respectively. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into infinite zigzag chains parallel to the b-axis direction.

SUBMITTER: Liu YM

PROVIDER: S-EPMC3790383 | biostudies-other | 2013

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(6,6-Dimethyl-1-phenyl-6,7-di-hydro-5H-pyrrolizin-2-yl)(thio-phen-2-yl)methanone.

Liu Yu-Min YM Zhong Jia-Liang JL Sun Wen-Xia WX Zhang Fu-Li FL Liu He H

Acta crystallographica. Section E, Structure reports online 20130907 Pt 10

In the title compound, C20H19NOS, the pyrrolizine ring is essentially planar (r.m.s. deviation = 0.001 Å) while the fused dihydro-pyrrolizine ring adopts an envelope comformation with the C atom bearing the methyl substituents as the flap. The dihedral angles between the pyrrolizine and the phenyl and thio-phene rings are 34.54 (7) and 44.93 (7)°, respectively. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into infinite zigzag chains parallel to the b-axis direction. ...[more]

PMID: 24098205

Similar Datasets

(2-tert-Butyl-3-phenyl-2,3-di-hydro-isoxazole-4,5-di-yl)bis-(phenyl-methanone).

Project description:The phenyl and tert-butyl groups of the title compound, C27H25NO3, exhibit a trans configuration in agreement with the stereochemistry of the Z phenyl-N-tert-butyl-nitrone starting material. The attached carbonyl groups are not coplanar with the neighboring di-hydro-isoxazole ring and the phenyl rings they are bonded to, with torsion angles of 59.26?(8), 17.53?(11), 16.52?(12) and 52.86?(7)°. The dihedral angle between the di-hydro-isoxazole ring and the directly attached phenyl group is 86.86?(8)°. There are two nonclassical inter-molecular C-H?O hydrogen-bonding inter-actions that operate together with an inter-molecular C-H?? inter-action to form a supramolecular architecture in the crystal system.

| S-EPMC3793779 | biostudies-literature

[2-Benzyl-3-(naphthalen-1-yl)-2,3-di-hydro-1,2-oxazole-4,5-di-yl]bis-(phenyl-methanone).

Project description:In the title compound, C34H25NO3, the five-membered heterocyclic ring adopts an envelope conformation with the N atom as the flap. The plane through the four basal atoms of this ring makes dihedral angles of 69.78 (13), 53.15 (12) and 86.42 (13)°, respectively, with the benzene rings of the benzyl group and the two phenyl-methanone groups at the 4 and 5 positions, and of 78.60 (11)° with the naphthalenyl system. In the crystal, the mol-ecules are linked through C-H⋯O and C-H⋯π contacts into layers parallel to (101).

| S-EPMC3998464 | biostudies-literature

(2S,3S)-3-(3-Bromo-phen-yl)-6,6-dimethyl-2-nitro-2,3,6,7-tetra-hydro-benzo-furan-4(5H)-one.

Project description:The title compound, C16H16BrNO4, has two adjacent chiral C atoms and both have an S configuration. The fused cyclo-hex-2-enone and di-hydro-furan rings both adopt envelope conformations, with the quaternary C atom and the nitro-substituted C atoms as the respective flap. The flap atoms lie 0.607?(3) and -0.253?(2)?Å, respectively, from the mean plane of the remaining ring atoms on opposite sides. The dihedral angle between the mean plane of the four coplanar atoms of the di-hydro-furan ring and the phenyl ring is 86.16?(3)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming a ladder motif parallel to the b axis.

| S-EPMC3793765 | biostudies-literature

Crystal structures of three 1-oxo-1,2-di-hydro-naphthalene derivatives: dimethyl 4-(4-meth-oxy-phen-yl)-2-(4-methyl-phen-yl)-1-oxo-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate, dimethyl 1-oxo-2-(pyren-4-yl)-4-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate and ethyl 1-oxo-2-phenyl-2,4-bis-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-3-carboxyl-ate.

Project description:In the title 1-oxo-1,2-di-hydro-naphthalene derivatives, C28H24O6, (I), C34H22O5S, (II), and C27H20O3S2, (III), the cyclo-hexa-1,3-diene rings of the 1,2-di-hydro-naphthalene ring systems adopt half-chair, boat and half-chair conformations, respectively. The carbonyl O atoms attached to the di-hydro-naphthalene ring systems are each significantly deviated from the mean plane of the 1,2-di-hydro-naphthalene ring system, by 0.6162?(12)?Å in (I), 0.6016?(16)?Å in (II) and 0.515?(3)?Å in (III). The mean planes of the 1,2-di-hydro-naphthalene ring systems make dihedral angles of 85.83?(3), 88.19?(3) and 81.67?(8)°, respectively, with the methyl-phenyl ring in (I), the pyrene ring in (II) and the phenyl ring in (III). In (I), the mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, generating an S(6) ring motif. In the crystal of (I), mol-ecules are linked by an inter-molecular C-H?O hydrogen bond, which generates a C(8) zigzag chain running along [100]. Adjacent chains are further connected by C-H?? and offset ?-? inter-actions [centroid-centroid distance = 3.6572?(9)?Å], forming a double-chain structure. In the crystals of (II) and (III), mol-ecules are linked into chain structures by offset ?-? inter-actions with centroid-centroid distances of 3.5349?(12) and 3.8845?(13)?Å for (II) and 3.588?(2)?Å for (III). In (II) and (III), the thio-phene rings are orientationally disordered over two sites, with occupancy ratios of 0.69:0.31 for (II), and 0.528?(4):0.472?(4) and 0.632?(5):0.368?(5) for (III).

| S-EPMC5290560 | biostudies-literature

6-Phenyl-5a,6,6a,7,12,13a-hexa-hydro-5H-benzo[6,7]indolizino[3,2-a]pyrrolizine.

Project description:In the title compound, C(23)H(22)N(2), the central pyrrolidine ring adopts an envelope conformation. The benzene ring of the hexa-hydro-pyrroloisoquinoline ring system makes dihedral angles of 83.43?(6) and 61.99?(10)°, respectively, with the phenyl and pyrrole rings. In the crystal structure, weak C-H?? inter-actions are observed.

| S-EPMC2969265 | biostudies-literature

(1-Phenyl-sulfonyl-1H-indol-2-yl)(thio-phen-2-yl)methanone.

Project description:The crystal studied of the title compound, C(19)H(13)NO(3)S(2), was found to be a non-merohedral twin with a domain ratio of 0.877 (3):0.123 (3). There are two independent mol-ecules in the asymmetric unit. The dihedral angles between the mean plane of the indole ring system and the phenyl-sulfonyl ring are 71.67 (13) and 71.95 (13)° in the two mol-ecules while the indole unit and the thiophene ring make dihedral angles of 54.91 (12) and 56.92 (13)° in the two molecules. The crystal packing is stabilized by weak C-H⋯π inter-actions.

| S-EPMC3052024 | biostudies-literature

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-phenyl-acetamide.

Project description:The title compound, C19H19N3O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the pyrazole ring adopts a slightly disordered half-chair conformation while in B it is planar [r.m.s. deviation = 0.0386?(15)?Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2?(8) in A and 38.2?(3)° in B. The N-phenyl substituent on the pyrazole ring is twisted by 46.5?(2) in A and 58.6?(4)° in B while the extended phenyl ring is twisted by 82.2?(8) in A and 87.5?(9)° in B. The mean plane of the amide group forms an angle of 74.8?(3) in A and 67.7?(1)° in B with respect to the phenyl ring. In addition, the amide group is rotated by 51.4?(1) in A and 53.6?(2)° in B from the the mean plane of the pyrazole ring. In the crystal, the two molecules are linked via N-H?O hydrogen bonds, supported by weak C-H?O inter-actions, forming dimers enclosing an R 2 (2)(10) ring motif. The dimers are linked via C-H?O inter-actions, forming a three-dimensional structure.

| S-EPMC3885014 | biostudies-literature

3-(2,3-Dimethyl-5-oxo-1-phenyl-2,5-di-hydro-1H-pyrazol-4-yl)sydnone.

Project description:IN THE TITLE SYDNONE COMPOUND [SYSTEMATIC NAME: 3-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-1,2,3-oxadiazol-3-ium-5-olate], C(13)H(12)N(4)O(3), the oxadiazole and pyrazole rings are essentially planar [maximum deviations = 0.006?(1) and 0.019?(1)?Å, respectively] and are inclined at inter-planar angles of 37.84?(4) and 46.60?(4)°, respectively, with respect to the benzene ring. In the crystal, adjacent mol-ecules are inter-connected into a three-dimensional supra-molecular network via inter-molecular C-H?O hydrogen bonds. Weak inter-molecular ?-? aromatic stacking inter-actions [centroid-centroid distance = 3.5251?(5)?Å] further stabilize the crystal packing.

| S-EPMC2979459 | biostudies-literature

Crystal structure of 2-benzyl-amino-4-(4-bromo-phen-yl)-6,7-di-hydro-5H-cyclo-penta-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound C22H18BrN3, the cyclo-pentane ring adopts an envelope conformation with the central methyl-ene C atom as the flap. The dihedral angles between the central pyridine ring and the pendant benzyl and and bromo-benzene rings are 82.65 (1) and 47.23 (1)°, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯Nn (n = nitrile) hydrogen bonds generate R 2 (2)(12) loops. These dimers are linked by weak π-π inter-actions [centroid-centroid distance = 3.7713 (14) Å] into a layered structure.

| S-EPMC4350685 | biostudies-literature

(3,6-Dimethyl-1,2,4,5-tetra-zine-1,4-di-yl)bis-[(morpholin-4-yl)methanone].

Project description:In the title mol-ecule, C(14)H(22)N(6)O(4), the amide-substituted N atoms of the tetra-zine ring deviate from the approximate plane of the four other atoms in the ring by 0.160?(2) and 0.243?(2)?Å, forming a slight boat conformation. The morpholine rings are in chair conformations.

| S-EPMC3295465 | 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