Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(2-Naphth-yl)-3-phenyl-3-(4,5,6,7-tetra-hydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one.

ABSTRACT: In the title compound, C(25)H(22)N(2)OSe, the fused six-membered cyclo-hexene ring of the 4,5,6,7-tetra-hydro-1,2,3-benzoselenadiazole group adopts a near half-chair conformation and the five-membered 1,2,3-selenadiazole ring is essentially planar (r.m.s. deviation = 0.004?Å). There are weak inter-molecular C-H?O and C-H?? inter-actions in the crystal structure. Inter-molecular ?-? stacking is also observed between the naphthyl units, with a centroid-centroid distance of 3.529?(15)?Å.

SUBMITTER: Muthukumaran J

PROVIDER: S-EPMC3213465 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(2-Naphth-yl)-3-phenyl-3-(4,5,6,7-tetra-hydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one.

Muthukumaran J J Nachiappan M M Chitra S S Manisankar P P Bhattacharya Suman S Muthusubramanian S S Krishna R R Jeyakanthan J J

Acta crystallographica. Section E, Structure reports online 20110713 Pt 8

In the title compound, C(25)H(22)N(2)OSe, the fused six-membered cyclo-hexene ring of the 4,5,6,7-tetra-hydro-1,2,3-benzoselenadiazole group adopts a near half-chair conformation and the five-membered 1,2,3-selenadiazole ring is essentially planar (r.m.s. deviation = 0.004 Å). There are weak inter-molecular C-H⋯O and C-H⋯π inter-actions in the crystal structure. Inter-molecular π-π stacking is also observed between the naphthyl units, with a centroid-centroid distance of 3.529 (15) Å. ...[more]

PMID: 22091044

Similar Datasets

3-(4-Methyl-phen-yl)-1-phenyl-3-(4,5,6,7-tetra-hydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one.

Project description:In the title compound, C(22)H(22)N(2)OSe, the fused six-membered ring of the 4,5,6,7-tetra-hydro-benzo[d][1,2,3] selenadiazole group adopts a near to envelope (E form) conformation and the five-membered 1,2,3-selenadiazole ring is essentially planar (r.m.s. deviation = 0.0059 Å). In the crystal, adjacent mol-ecules are inter-linked through weak inter-molecular C-H⋯π inter-actions.

| S-EPMC3151998 | biostudies-literature

4-{(4-Chloro-phen-yl)[4-(4-methyl-phen-yl)-1,2,3-selenadiazol-5-yl]meth-yl}-4,5,6,7-tetra-hydro-1,2,3-benzoselenadiazole.

Project description:In the title compound, C(22)H(19)ClN(4)Se(2), the mean plane of the non-fused selenadiazole ring forms dihedral angles of 54.20 (16)° and 70.48 (11)°, respectively, with the essentially planar [maximum deviations of 0.025 (5) and 0.009 (2) Å, respectively] methyl-phenyl and chloro-phenyl substituents. The tetra-hydro-1,2,3-benzoselenadiazole group is disordered over two sets of sites with a refined occupancy ratio of 0.802 (5):0.198 (5). In the crystal, weak inter-molecular C-H⋯N inter-actions are observed.

| S-EPMC3120601 | biostudies-literature

1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetra-hydro-pyrimidin-4-one.

Project description:The tetra-hydro-pyrimidinone ring in the title compound, C(20)H(20)N(2)O(2), is in a half-boat conformation with the N-C-N C atom 0.580?(2)?Å out of the plane defined by the remaining five atoms. In the crystal structure, mol-ecules are connected into centrosymmetric dimers via N-H?O inter-actions. The dimeric aggregates are linked into supra-molecular chains along the a axis via C-H?? inter-actions.

| S-EPMC2970446 | biostudies-other

2-(1,2,3,4-Tetra-hydro-1-naphth-yl)imidazolium chloride monohydrate.

Project description:In the title compound, C(13)H(15)N(2) (+)·Cl(-)·H(2)O, the ions and water mol-ecules are -connected by N-H⋯Cl, O-H⋯Cl, NH⋯Cl⋯HO, NH⋯Cl⋯HN and OH⋯Cl⋯HO inter-actions, forming discrete D(2) and D(2) (1)(3) chains, C(2) (1)(6) chains and R(4) (2)(8) rings, leading to a neutral two-dimensional network. The crystal structure is further stabilized by π-π stacking inter-actions [centroid-centroid distance = 3.652 (11) Å].

| S-EPMC3007880 | biostudies-literature

rac-7,7',9,9'-Tetra-phenyl-9a,9a'-bi(7,8,9,9a-tetra-hydro-6aH-penta-leno[1,2,3-ij]naphthalen-8-one).

Project description:The racemic title compound, C(54)H(38)O(2), consists of two C-linked penta-leno[1,2,3-ij]naphthalenone moieties, the crowded aryl ring substitution on the cyclo-pentane rings forcing the two segments to assume a conformation which has pseudo-twofold rotational symmetry, with a dihedral angle between the naphthalene substituent groups of 55.30 (8)°. In each segment, the two phenyl rings have different conformational orientations, with inter-ring dihedral angles of 34.7 (2) and 49.63 (16)°. Each cyclo-pentane ring has the same relative configuration in its four chiral centres and together with the fused naphthalene ring assumes an overall chair-like conformation.

| S-EPMC3344468 | biostudies-literature

3-(5,6,7,8-Tetra-hydro-2-naphth-yl)iso-benzofuran-1(3H)-one.

Project description:The title compound, C(18)H(16)O(2), was prepared by reduction of 2-(5,6,7,8-tetra-hydro-2-naphtho-yl)benzoic acid with zinc dust. The benzene ring in the tetra-hydro-naphthyl substituent is nearly perpendicular to the plane of the isobenzofuran-1(3H)-one ring [87.15?(4)°]. The cyclo-hexane unit has a half-chair conformation in which two methylene groups in the tetra-methyl-ene bridge are disordered over two positions; the site-occupancy factors are 0.838?(4) and 0.162?(4). The crystal structure exhibits alternating isobenzofuran-1(3H)-one and tetra-hydro-naphthalene layers.

| S-EPMC2960543 | biostudies-other

(<i>E</i>)-5-(4-Methyl-benzyl-idene)-1-phenyl-4,5,6,7-tetra-hydro-1<i>H</i>-indazol-4-one.

Project description:In the title compound, C21H18N2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with one of the methyl-ene-C atoms being the flap atom. The dihedral angle between the phenyl and 4-tolyl rings is 75.3 (1)°. The 1,2-diazole ring forms dihedral angles of 41.9 (1) and 65.5 (1)° with the phenyl and 4-tolyl rings, respectively. In the crystal, stabilizing C-H⋯O, C-H⋯π and π-π inter-actions are evident. The calculated Hirshfeld surfaces highlight the prominent role of C-H⋯O inter-actions (8.6%), along with H⋯H (51.7%) and C⋯H/H⋯C (29.2%) surface contacts.

| S-EPMC9462011 | biostudies-literature

5-(2-Chloro-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title compound, C(16)H(16)ClNO(2)S, the benzene and thio-phene rings make a dihedral angle of 72.60?(4)°. In the crystal, weak C-H?O inter-actions are observed.

| S-EPMC3344014 | biostudies-literature

5-(2-Cyano-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title mol-ecule, C17H16N2O2S, the tetra-hydro-pyridine ring exhibits a half-chair conformation. The mean planes of the ester chain and benzene ring are twisted by 5.5?(1) and 81.32?(5)°, respectively, from the plane of thio-phene ring. In the crystal, weak C-H?O inter-actions link mol-ecules related by translation along [100] into chains.

| S-EPMC3648246 | biostudies-literature

[2-(Benzyl-idene-amino)-4,5,6,7-tetra-hydro-benzo[b]thio-phen-3-yl](phen-yl)methanone.

Project description:In the title compound, C22H19NOS, the cyclo-hexene ring of the tetra-hydro-benzo-thio-phenyl ring system adopts a slightly distorted half-chair conformation and is twisted slightly [7.5?(8)° for the major disorder component] from the mean plane of the thio-phene ring. The dihedral angles between the mean planes of the thio-phene ring and the phenyl rings are 65.7?(3) and 8.3?(4)°. The phenyl rings are twisted with respect to each other by 73.8?(7)°. Disorder was modeled for four C atoms of the cyclo-hexene ring over two sets of sites with an occupancy ratio of 0.659?(2):0.341?(2). In the crystal, a single weak C-H?O inter-action links the mol-ecules into [001] chains.

| S-EPMC4011224 | 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