Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diethyl 6H,12H-5,11-methano-dibenzo[b,f][1,5]diazo-cine-1,7-dicarboxyl-ate.

ABSTRACT: In the mol-ecule of the title compound, C(21)H(22)N(2)O(4), the 1,7-diethyl ester analogue of Tröger's base, the dihedral angle between the two benzene rings is 93.16 (3)°; the mol-ecule is C(2) symmetric.

SUBMITTER: Bhuiyan MD

PROVIDER: S-EPMC2968095 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2,8-Dimesitylboranyl-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazo-cine.

Project description:In the title compound, C(51)H(56)B(2)N(2), a substituted Tröger's base, the dihedral angle between the two benzene rings constituting the Tröger's base framework is 104.42?(6)°. The crystal structure is stabilized by C-H?? and weak C-H?N inter-actions.

| S-EPMC3254362 | biostudies-literature

Dimethyl 6H,12H-5,11-methano-dibenzo[b,f][1,5]diazo-cine-2,8-diacetate.

Project description:The asymmetric unit of the title compound, C(21)H(22)N(2)O(4), a Tröger's base analogue derived from methyl 4-amino-phenyl-acetate, contains two crystallographically independent mol-ecules with dihedral angles of 88.44 (5) and 88.68 (6)° between the two benzene rings.

| S-EPMC2960187 | biostudies-literature

2,8-Dibromo-4,10-dichloro-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazo-cine.

Project description:The title compound, C(15)H(10)Br(2)Cl(2)N(2), a 2,8-dibromo-4,10-dichloro Tröger's base analogue derived from 4-bromo-2-chloro-aniline, has a dihedral angle of 110.9 (10)° between the two aryl rings, the largest yet measured for a simple dibenzo analogue.

| S-EPMC2960512 | biostudies-literature

6H,12H-5,11-Ethano-dibenzo[b,f][1,5]diazo-cine.

Project description:In the mol-ecule of the title compound, C(16)H(16)N(2), the ethano-strapped analogue of unsubstituted Tröger's base, the dihedral angle between the two benzene rings is 75.85 (4)°, the smallest angle measured for an ethano-strapped analogue.

| S-EPMC2960262 | biostudies-literature

2,8-Dichloro-6H,12H-5,11-ethano-dibenzo[b,f][1,5]diazo-cine.

Project description:In the mol-ecule of the title compound, C(16)H(14)Cl(2)N(2), the ethano-strapped 2,8-dichloro analogue of Tröger's base, the dihedral angle between the two benzene rings is 87.01 (3)°.

| S-EPMC2914998 | biostudies-literature

Racemic 1,2,3,4,7,8,9,10-octa-fluoro-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazo-cine: an octa-fluorinated analogue of Troger's base.

Project description:The title compound, C(15)H(6)F(8)N(2), possesses a non-crystal-lographic twofold axis. The dihedral angle between the two benzene rings is 98.4 (2)°. The crystal structure involves intermolecular C-H⋯F hydrogen bonds.

| S-EPMC2960364 | biostudies-literature

5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazo-cine-6,12-dione acetic acid hemisolvate.

Project description:The mol-ecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12)°. In the crystal, the mol-ecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent mol-ecule by non-classical O-H⋯O and C-H⋯O hydrogen bonds. Two half-occupied acetic acid solvent mol-ecules are disordered at the same site and linked by a center of symmetry.

| S-EPMC3629651 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of two 5,11-methano-benzo[<i>g</i>][1,2,4]triazolo[1,5-<i>c</i>][1,3,5]oxa-diazo-cine derivatives.

Project description:In the title compounds, 9-bromo-2,5-dimethyl-11,12-di-hydro-5H-5,11-methano-benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa-diazo-cine, C13H13BrN4O (I), and 7-meth-oxy-5-methyl-2-(pyridin-4-yl)-11,12-di-hydro-5H-5,11-methano-benzo[g][1,2,4]tri-azolo[1,5-c][1,3,5]oxa-diazo-cine, C18H17N5O2 (II), the triazole ring is inclined to the benzene ring by 85.15 (9) and 76.98 (5)° in compounds I and II, respectively. In II, the pyridine ring is almost coplanar with the triazole ring, having a dihedral angle of 4.19 (8)°. In the crystal of I, pairs of N-H⋯N hydrogen bonds link the mol-ecules to form inversion dimers with an R 2 2(8) ring motif. The dimers are linked by C-H⋯π and C-Br⋯π inter-actions forming layers parallel to the bc plane. In the crystal of II, mol-ecules are linked by N-H⋯N and C-H⋯O hydrogen bonds forming chains propagating along the b-axis direction. The inter-molecular inter-actions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the mol-ecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of I suggests that the most significant contributions to the crystal packing are H⋯H (42.4%) and O⋯H/H⋯O (17.9%) contacts. For compound II, the H⋯H (48.5%), C⋯H/H⋯C (19.6%) and N⋯H/H⋯N (16.9%) inter-actions are the most important contributions.

| S-EPMC6509692 | biostudies-literature

2,9-Dichloro-6H,13H-5:12,7:14-di-methano-dibenzo[d,i][1,3,6,8]tetra-azecine.

Project description:The title compound, C(16)H(14)Cl(2)N(4), is isomorphous with 2,9-dimethyl-6H,13H-5:12,7:14-dimethano-dibenzo[d,i]-[1,3,6,8]tetra-azecine [Rivera et al. (2009 ▶). Acta Cryst. E65, o2553] and has twofold symmetry, with two carbon atoms located on a twofold axis. Only van der Waals forces occur between molecules in the crystal. In the isomorphous compound the crystal structure is stabilized by weak C-H⋯π inter-actions.

| S-EPMC3200957 | biostudies-literature

(5R*,11R*)-5-Methyl-1,2-dihydro-5,11-methano-5H,11H-1,3-thia-zolo[2,3-d][1,3,5]benzoxadiazo-cine.

Project description:The title compound, C(13)H(14)N(2)OS, crystallizes as a racemate in a non-chiral space group. It represents a conformationally restricted analogue of so-called Biginelli compounds known to exhibit multiple pharmacological activities and was selected for a single-crystal X-ray analysis in order to probe the chemical and spatial requirements of some kinds of activity. It was found that the state of hybridization of the formally aminic nitro-gen of the heterocycle is between sp(2) and sp(3) with the lone-pair electrons partially delocalized through conjugation with the sulfur atom rather than the double bond of the pyrimidine nucleus. As a result, the thia-zolo ring adopts a flat-envelope conformation and the puckering of the central pyrimidine ring is close to a half-chair. The critical phenyl ring is fixed in a pseudo-axial and perpendicular [dihedral angle 84.6?(1)°] orientation with respect to the pyrimidine ring via an oxygen bridge.

| S-EPMC2971350 | 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