Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

7-Nitro-1,2,3,4-tetra-hydro-naphthalene-1-spiro-2'-(1,3-dithiane).

ABSTRACT: In the title compound, C(13)H(15)NO(2)S(2), the nitro group is coplanar with the benzene ring to which it is attached, forming a dihedral angle of 1.07?(14)°. The dithiane ring adopts a chair conformation. In the crystal structure, mol-ecules are linked through C-H?O and C-H?? [C?Cg = 3.7164?(15)?Å] inter-actions. The crystal studied was an inversion twin with an 0.134?(5):0.866?(5) domain ratio.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2968322 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

7-Nitro-1,2,3,4-tetra-hydro-naphthalene-1-spiro-2'-(1,3-dithiane).

Fun Hoong-Kun HK Kia Reza R Maity Annada C AC Goswami Shyamaprosad S

Acta crystallographica. Section E, Structure reports online 20090117 Pt 2

In the title compound, C(13)H(15)NO(2)S(2), the nitro group is coplanar with the benzene ring to which it is attached, forming a dihedral angle of 1.07 (14)°. The dithiane ring adopts a chair conformation. In the crystal structure, mol-ecules are linked through C-H⋯O and C-H⋯π [C⋯Cg = 3.7164 (15) Å] inter-actions. The crystal studied was an inversion twin with an 0.134 (5):0.866 (5) domain ratio. ...[more]

PMID: 21581948

Similar Datasets

1,2,3,4-Tetra-hydro-1,4-methano-naphthalene-2,3-diol.

Project description:The title compound, C(11)H(12)O(2), is an inter-mediate in the synthesis of Varenicline, a nicotinic receptor partial agonist used to treat smoking addiction. In the crystal structure, there is an intra-molecular O-H⋯O hydrogen bond that generates an S(5) ring motif. Inter-molecular O-H⋯O hydrogen bonds form centrosymmetric dimers and also link these dimers into chains along the a axis.

| S-EPMC2967988 | biostudies-literature

1',1''-Dimethyl-4'-(naphthalen-1-yl)-1,2,3,4-tetra-hydro-naphthalene-2-spiro-3'-pyrrolidine-2'-spiro-3''-indoline-1,2''-dione.

Project description:In the title compound, C(32)H(28)N(2)O(2), the pyrrolidine ring adopts an envelope conformation, whereas the cyclo-hexa-none ring in the tetra-hydro-naphthalene fused-ring system adopts a half-chair conformation. The oxindole ring system is oriented at an angle of 48.2 (1)° with respect to the naphthyl ring system. An intra-molecular C-H⋯O close contact is observed. In the crystal, mol-ecules associate via two C-H⋯O hydrogen bonds, forming R(2) (2)(14) and R(2) (2)(10) dimers.

| S-EPMC3099991 | biostudies-literature

1,3-Dibenzyl-1,2,3,4-tetra-hydro-quinazoline-2,4-dione.

Project description:The asymmetric unit of the title compound, C(22)H(18)N(2)O(2), contains two independent mol-ecules, which differ in the orientations of the benzyl groups with respect to the planar (r.m.s. deviations of 0.031 and 0.020?Å) quinazoline-2,4-dione skeletons [dihedral angles of 73.97?(4) and 70.07?(4)° in the first mol-ecule and 75.63?(4) and 63.52?(3)° in the second]. The crystal structure is stabilized by weak inter-molecular C-H?O and C-H?? interactions and aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.735?(2)?Å].

| S-EPMC3007055 | biostudies-literature

Ethyl 4-methyl-1,3-dioxo-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate.

Project description:In the title compound, C(13)H(13)NO(4), the fused-ring system is nearly planar, with an r.m.s. deviation of 0.0408 Å. In the crystal, mol-ecules are linked into centrosymmetric dimers by a pair of N-H⋯O hydrogen bonds. The ethyl group is disordered over two positions in a ratio of 0.758 (6):0.242 (6).

| S-EPMC3297938 | biostudies-literature

3-Benzyl-6-benzyl-amino-1-methyl-5-nitro-1,2,3,4-tetra-hydro-pyrimidine.

Project description:In the title compound, C(19)H(22)N(4)O(2), the tetra-hydro-pyrimidine ring adopts an envelope conformation (with the N atom connected to the benzyl group representing the flap). This benzyl group occupies a quasi-axial position. The two benzyl groups lie over the tetra-hydro-pyridimidine ring. The amino group is a hydrogen-bond donor to the nitro group.

| S-EPMC2983565 | biostudies-literature

4-tert-Butyl-4'-(4-meth-oxy-phen-yl)-3'-(4-methyl-phen-yl)-1,2,3,4-tetra-hydro-spiro-[naphthalene-2,5'(4'H)-1,2-oxazol]-1-one.

Project description:In the title compound, C(30)H(31)NO(3), the tolyl ring is almost coplanar with the isoxazole ring [dihedral angle = 12.51 (7)°], whereas the meth-oxy-phenyl ring is almost perpendicular to the isoxazole ring [dihedral angle = 89.77 (5)°]. In the crystal, mol-ecules are connected through C-H⋯O hydrogen bonds, forming chains running along the a axis.

| S-EPMC3009094 | biostudies-literature

2-Methyl-2-(3-nitro-phen-yl)-1,3-dithiane.

Project description:The title compound, C(11)H(13)NO(2)S(2), contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252?(15)?Å, ? = 6.71?(13) and ? = 50.4?(11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O-N-C-C = -3.2?(2)°]. The mol-ecule has an L-shape with a C-C-C-C torsion angle of -74.15?(17)° for the atoms of the methyl group and the dithiane-benzene linkage. The crystal packing is stabilized only via weak non-specific van der Waals inter-actions.

| S-EPMC3379401 | biostudies-literature

(S)-4-tert-Butyl-2-(1,2,3,4-tetra-hydro-isoquinolin-3-yl)-1,3-thia-zole.

Project description:In the title compound, C(16)H(20)N(2)S, a potential tetra-hydro-isoquinoline (TIQ) thia-zole ligand, the N-containing six-membered ring of the TIQ unit adopts a half-chair conformation. There are four mol-ecules in the asymmetric unit. No classical hydrogen bonds or π-π inter-actions were found in the crystal structure.

| S-EPMC3414942 | biostudies-literature

1,2,3,4-Tetra-hydro-phenazine 5,10-dioxide.

Project description:The complete mol-ecule of the title compound, C(12)H(12)N(2)O(2), lies on two crystallographic symmetry elements: a twofold axis and a mirror plane. In the mol-ecular structure, the quinoxaline ring and two methyl-ene substituents lie on the mirror plane while the other two methyl-ene groups are disordered about the plane. The crystal packing is stabilized by weak inter-molecular π-π stacking inter-actions with centroid-centroid distances of 3.6803 (7) Å.

| S-EPMC3008063 | biostudies-literature

1,2,3,4-Tetra-hydro-isoquinoline-2-sulfonamide.

Project description:The title compound, C(9)H(12)N(2)O(2)S, is a useful precursor of a variety of modified sulfonamide mol-ecules. Due to the importance of these mol-ecules in biological systems (antibacterials, antidepressants and many other applications), there is a growing inter-est in the discovery of new biologically active compounds. In the title compound, the mol-ecules are linked by N-H⋯O inter-molecular hydrogen bonds involving the sulfonamide function to form an infinite two-dimensional network parallel to the (001) plane.

| S-EPMC2960235 | 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