Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Benzyl-3-(2-furylmeth-yl)-1,2,3,4,5,6-hexa-hydro-spiro-[benzo[h]quinazoline-5,1'-cyclo-hexa-ne]-2,4-dione.

ABSTRACT: The title compound, C(29)H(28)N(2)O(3), displays anti-depressant and anti-cancer activities. The furan ring is disordered over two orientations [site occupancies 0.690?(12)/0.310?(12)] related by a rotation of 180°. The ring conformations are chair for the cyclo-hexane ring, boat for the cyclo-hexa-diene ring and twist for the pyrimidine ring. The crystal packing is determined solely by van der Waals inter-actions.

SUBMITTER: Tamazyan R

PROVIDER: S-EPMC2961069 | biostudies-literature | 2008 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Benzyl-3-(2-furylmeth-yl)-1,2,3,4,5,6-hexa-hydro-spiro-[benzo[h]quinazoline-5,1'-cyclo-hexa-ne]-2,4-dione.

Tamazyan Rafael R Ayvazyan Armen A Markosyan Ashot A Gabrielyan Siranush S

Acta crystallographica. Section E, Structure reports online 20080329 Pt 4

The title compound, C(29)H(28)N(2)O(3), displays anti-depressant and anti-cancer activities. The furan ring is disordered over two orientations [site occupancies 0.690 (12)/0.310 (12)] related by a rotation of 180°. The ring conformations are chair for the cyclo-hexane ring, boat for the cyclo-hexa-diene ring and twist for the pyrimidine ring. The crystal packing is determined solely by van der Waals inter-actions. ...[more]

PMID: 21202138

Similar Datasets

Quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(8)H(6)N(2)O(2), inter-molecular N-H?O hydrogen bonds involving the amine and carbonyl groups create centrosymmetric dimers between adjacent nearly coplanar mol-ecules. These dimers are further connected by weak N-H?O hydrogen bonds, forming a two-dimensional network. Mol-ecules are packed in the crystal structure with adjacent benzene and pyrimidine rings approximately coplanar; the centroid-centroid separation is 3.863?Å and the dihedral angle between the mean planes is 0.64°, indicating the presence of weak inter-molecular face-to-face ?-? stacking inter-actions.

| S-EPMC2960707 | biostudies-literature

5-Chloro-4'-ethyl-3H-spiro-[1,3-benzo-thia-zole-2,1'-cyclo-hexa-ne].

Project description:In the title compound, C(14)H(18)ClNS, the 2,3-dihydro-1,3-thia-zole ring adopts an envelope with the S,N-bound C atom at the flap and the cyclo-hexane ring adopts a chair conformation. In the crystal, N-H⋯S hydrogen bonds with C(5) motifs connect the mol-ecules into chains parallel to the c axis.

| S-EPMC3344578 | biostudies-literature

3,8-Dimethyl-quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(10)H(10)N(2)O(2), all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016?Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds. Chains along [010] are buiilt up by ?-? inter-actions [centroid-centroid distance = 3.602?(1)?Å] between the benzene and piperazine rings of adjacent mol-ecules.

| S-EPMC3212315 | 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⋯π interactions and aromatic π-π stacking inter-actions [centroid-centroid distance = 3.735 (2) Å].

| S-EPMC3007055 | biostudies-literature

3-(2,4-Dichloro-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

Project description:In the title mol-ecule, C(16)H(14)Cl(2)O(4), the 1,3-dioxane and cyclo-hexane rings exhibit distorted boat and chair conformations, respectively. In the crystal, a pair of weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into an inversion dimer.

| S-EPMC3120393 | biostudies-literature

1,5-Dibenzyl-3-propargyl-1,5-benzo-diazepine-2,4-dione.

Project description:The title compound, C(26)H(22)N(2)O(2), features a benzene ring fused with a seven-membered diazepine ring; the latter ring adopts a boat conformation (with the propargylallyl-bearing C atom as the prow and the fused-ring C atoms as the stern). The phenyl ring of one of the two benzyl substituents is disordered over two positions in a 0.812?(11):0.188?(11) ratio.

| S-EPMC2971782 | biostudies-literature

1,2,3,4,5,6-Hexa-O-acetyl-scyllo-inositol.

Project description:The title mol-ecule, C(18)H(24)O(12), has crystallographic 2/m symmetry with two acetate group located on a mirror plane. The H-Csp(3)-O-Csp(2) torsion angles characterizing orientation of the acetyl groups with respect to the cyclo-hexane ring are 0.0, 23.9 and -23.9°. The cyclo-hexane ring is in a chair conformation with all substituents in equatorial positions. In the crystal, mol-ecules are connected through C-H?O hydrogen bonds into a chain extending along the c axis.

| S-EPMC3415030 | biostudies-literature

3-(4-Fluoro-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

Project description:In the title mol-ecule, C(16)H(15)FO(4), the fused 1,3-dioxane and cyclo-hexane rings exhibit a bath and a chair conformation, respectively. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC3051599 | biostudies-literature

4'-tert-Butyl-5-chloro-3H-spiro-[1,3-benzothia-zole-2,1'-cyclo-hexa-ne].

Project description:In the title compound, C(16)H(22)ClNS, the nine-membered 2,3-dihydro-1,3-benzothia-zole ring system is essentially planar, with a maximum deviation of 0.025 (2) Å for the N atom. Its plane is almost perpendicular to the main plane of the substituted cyclo-hexane ring, which adopts a chair conformation. In the crystal, the molecules are linked by C-H⋯π inter-actions.

| S-EPMC3344643 | biostudies-literature

1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione.

Project description:The structure of the title compound, C10H6N4O2, reported by Smalley et al. [(2021). Cryst. Growth Des. 22, 524-534] from powder diffraction data and 15N NMR spectroscopy, is confirmed using low-temperature data from a twinned crystal. The tautomer in the solid state is alloxazine (1H-benzo[g]pteridine-2,4-dione) rather than isoalloxazine (10H-benzo[g]pteridine-2,4-dione). In the extended structure, the mol-ecules form hydrogen-bonded chains propagating in the [01] direction through alternating centrosymmetric R 2 2(8) rings with pairwise N-H⋯O inter-actions and centrosymmetric R 2 2(8) rings with pairwise N-H⋯N inter-actions. The crystal chosen for data collection was found to be a non-merohedral twin (180° rotation about [001]) in a 0.446 (4):0.554 (6) domain ratio.

| S-EPMC9912317 | 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