Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Di-tert-butyl 2,6,11-trioxo-2,3-dihydro-1H-anthra[1,2-d]imidazole-1,3-diacetate.

ABSTRACT: The fused-ring system of the title compound, C(27)H(28)N(2)O(7), which comprises one five- and three six-membered rings, is approximately planar (r.m.s. deviation = 0.133?Å), the system being buckled along the axis passing through the O atoms of the anthraquinone portion of the mol-ecule. Within the anthraquinone portion, the two benzene rings are aligned at 7.3?(2)°. In the crystal, one of the tert-butyl groups is disordered over two sets of sites in a 1:1 ratio. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

SUBMITTER: Afrakssou Z

PROVIDER: S-EPMC3152101 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Di-tert-butyl 2,6,11-trioxo-2,3-dihydro-1H-anthra[1,2-d]imidazole-1,3-diacetate.

Afrakssou Zahra Z Rodi Yousef Kandri YK Saffon Natalie N Essassi El Mokhtar el M Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20110618 Pt 7

The fused-ring system of the title compound, C(27)H(28)N(2)O(7), which comprises one five- and three six-membered rings, is approximately planar (r.m.s. deviation = 0.133 Å), the system being buckled along the axis passing through the O atoms of the anthraquinone portion of the mol-ecule. Within the anthraquinone portion, the two benzene rings are aligned at 7.3 (2)°. In the crystal, one of the tert-butyl groups is disordered over two sets of sites in a 1:1 ratio. Weak inter-molecular C-H⋯O hydr ...[more]

PMID: 21837119

Similar Datasets

Diethyl 2,6,11-trioxo-2,3-dihydro-1H-anthra[1,2-d]imidazole-1,3-diacetate.

Project description:The title compound, C(23)H(20)N(2)O(7), consists of three fused six-membered rings (A, B and C) and one five-membered ring (D), linked to two ethyl acetate groups. The four fused rings are slightly folded around the O=C?C=O direction of the anthraquinone system, with a dihedral angle of 3.07?(8)° between the fused five- and six-membered rings (C and D) and the terminal ring (A). The planes through the atoms forming each acetate group are nearly perpendicular to the mean plane of the anthra[1,2-d]imidazole system, as indicated by the dihedral angles between them of 79.94?(9) and 85.90?(9)°. The crystal packing displays non-classical C-H?O hydrogen bonds.

| S-EPMC3213523 | biostudies-literature

1,3-Dibenzyl-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione.

Project description:The mol-ecule of the title compound, C(29)H(20)N(2)O(3), contains four fused rings, three are six-membered rings and one is the five-membered imidazole ring. The fused-ring system is linked to two benzyl groups. The four fused rings are folded around the O=C?C=O direction of the anthraquinone, with a dihedral angle of 16.36?(8)° between the two terminal rings (A and D). The imidazole ring (D) is almost perpendicular to the two benzyl groups (E and F) with dihedral angles of 86.69?(17) and 83.15?(13)°, respectively. In the crystal, adjacent mol-ecules are linked by inter-molecular C-H?O hydrogen bonding.

| S-EPMC3089129 | biostudies-literature

1,3-Diallyl-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione.

Project description:In the title compound, C(21)H(16)N(2)O(3), the fused-ring system (r.m.s. deviation = 0.067?Å) is slightly buckled at the carbonyl C atom of the anthracenyl ring system [deviation = 0.177?(1)?Å] that is closer to an allyl substituent. The two allyl units lie on the same side of the fused-ring plane but are oriented in opposite directions, with N-C-C-C torsion angles of 126.9?(2) and 116.7?(2)°. In the crystal, the mol-ecules are linked into chains propagating along the b axis by C-H?O hydrogen bonds.

| S-EPMC3007069 | biostudies-literature

tert-Butyl 2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxyl-ate.

Project description:In the title mol-ecule, C(8)H(12)N(2)O(2)S, the imidazole ring forms a dihedral angle of 5.9?(2)° with the mean plane of the carboxyl-ate group. In the crystal, mol-ecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers.

| S-EPMC3394004 | biostudies-literature

1,3-Bis(naphthalen-2-ylmeth-yl)-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione.

Project description:The title compound, C(37)H(24)N(2)O(3), is a 1H-anthra[2,1-d]imidazole-2,6,11(3H)-trione derivative having naphthyl-methyl substitutents attached to the imidazole N atoms. The anthraquinone part of the mol-ecule is somewhat folded along the the line connecting the carbonyl bonds. The dihedral angle between the two benzene rings is 7.8?(1)°. The two naphthyl systems of the substituents of the imidazole ring are positioned on the same side of the five-membered ring; these are approximately coplanar, the dihedral angle between the napthyl systems being 4.3?(2)°.

| S-EPMC3213578 | biostudies-literature

3-Allyl-1-{[3-(4-nitro-phen-yl)-4,5-dihydro-1,3-oxazol-5-yl]meth-yl}-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione.

Project description:The mol-ecular structure of the title compound, C(28)H(20)N(4)O(6), consists of three fused six-membered rings (A,B,C) and one five-membered ring (D). The latter is linked to an isoxazole ring (E) via a methyl-ene unit. A 4-nitro-phenyl substituent (F) is attached to the isoxazole. The fused five and six-membered rings (C,D) are almost coplanar with an r.m.s. deviation of 0.0345?Å and make a dihedral angle of 9.40?(8)° with ring A. The isoxazole and 4-nitro-phenyl rings (E,F) are also almost coplanar with the imidazole and the fused adjacent ring (C,D), forming a dihedral angle of 11.4?(6)°. The crystal packing displays inter-molecular C-H?O hydrogen bonding. An intra-molecular C-H?O inter-action also occurs.

| S-EPMC3120525 | biostudies-literature

1,3-Bis[3-(1,3-dioxoisoindolin-2-yl)prop-yl]-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione.

Project description:The title compound, C(37)H(26)N(4)O(7), is a 1H-anthra[2,1-d]imidazole-2,6,11(3H)-trione derivative having isoindolindionylpropyl substitutents attached to the imidazole N atoms. The anthraquinone fragment is buckled, the dihedral angle between the two benzene rings being 1.6?(1)°. The two isoindoline rings of the substituents of the imidazole ring are positioned on opposite sides of the five-membered ring; these are nearly mutually perpendicular [dihedral angle between isoindoline rings = 88.3?(1)°].

| S-EPMC3213577 | biostudies-literature

1,3-Bis(prop-2-yn-1-yl)-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione.

Project description:In the title compound, C21H12N2O3, the fused-ring system is roughly planar, the largest deviation from the mean plane being 0.084?(2)?Å. The two prop-2-yn-1-yl groups are almost perpendicular to the fused ring plane, making C-C-N-C torsion angles of -103.4?(2) and -105.3?(2)°, and point in opposite directions with respect to the plane. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3685088 | biostudies-other

Methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothia-zol-2-yl)acetate: a monoclinic polymorph.

Project description:In the title compound, C(10)H(9)NO(5)S, the fused ring system and the planar (r.m.s. deviation = 0.0037?Å) methoxy-carbonyl-methyl side chain form a dihedral angle of 84.67?(10)°. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds. A triclinic polymorph of the title compound is already known [Siddiqui et al. (2008 ?). Acta Cryst. E64, o859].

| S-EPMC2979295 | biostudies-literature

2-Butyl-1,3-diphenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine.

Project description:In the title compound, C(28)H(27)NO, the oxazine ring adopts a half-chair conformation. The dihedral angles between the phenyl rings and the naphthyl ring system are 15.34?(1) and 76.51?(1)°.

| S-EPMC2959405 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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