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Dimethyl 1,8-bis-(4-methyl-phen-yl)-11-oxatri-cyclo-[6.2.1.0(2,7)]undeca-2,4,6,9-tetra-ene-9,10-di-carboxyl-ate.

ABSTRACT: The title compound, C28H24O5, consists of a fused tricyclic system containing two five-membered rings and one six-membered ring. The five-membered rings both exhibit an envelope conformation with the O atom at the flap, whereas the six-membered ring adopts a boat conformation. The dihedral angle between the 4-methyl-phenyl rings at the 1,8-positions is 76.4 (1)°. In the crystal, mol-ecules are stacked in columns along the a axis through C-H⋯O inter-actions.

SUBMITTER: Balakrishnan B

PROVIDER: S-EPMC3685092 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Diethyl 1,8-diphenyl-11-oxatricyclo-[6.2.1.0(2,7)]undeca-2,4,6-triene-9,10-dicarboxyl-ate.

Project description:The title compound, C28H26O5, is the Diels-Alder adduct from 1,3-diphenyl-benzo[c]furan and diethyl maleate. The mol-ecule comprises of a fused tricyclic system containing two five-membered rings, which are in envelope conformations with the O atom at the flap, and a six-membered ring adopting a boat conformation. The dihedral angle between phenyl substituents in the 1,8-positions is 55.1?(1)°. The ethyl groups are disordered over two sets of sites, with occupancy ratios of 0.648?(9):0.352?(9) and 0.816?(1):0.184?(1). In the crystal, pairs of C-H?? inter-actions link the mol-ecules into inversion dimers.

| S-EPMC3588525 | biostudies-literature

Diethyl 1,8-bis-(4-methyl-phen-yl)-11-oxatricyclo-[6.2.1.0(2,7)]undeca-2,4,6-triene-9,10-dicarboxyl-ate.

Project description:The title compound, C30H30O5, is the Diels-Alder adduct from 1,3-diphenyl-benzo[c]furan and diethyl maleate. The mol-ecule comprises a fused tricyclic system containing two five-membered rings, which are in envelope conformations with the O atom at the flap, and a six-membered ring adopting a boat conformation. The dihedral angle between the 4-methyl-phenyl substituents in the 1- and 8-positions is 62.1?(1)°. The ethyl group of one ester group and the eth-oxy group of the other ester group are disordered over two sets of sites, with occupancy ratios of 0.43?(2):0.57?(2) and 0.804?(7):0.196?(7), respectively. In the crystal, inversion dimers are formed through pairs of C-H?O inter-actions.

| S-EPMC3629530 | biostudies-literature

Dimethyl 1-(4-methyl-phen-yl)-8-(thio-phen-2-yl)-11-oxatricyclo-[6.2.1.0(2,7)]undeca-2,4,6,9-tetra-ene-9,10-dicarboxy-late.

Project description:The title compound, C25H20O5S, is the product of a Diels-Alder reaction. The mol-ecule consists of a fused tricyclic system containing two five-membered rings and one six-membered ring. The five-membered rings both show an envelope conformation with the O atom at the flap, whereas the six-membered ring adopts a boat conformation. The thio-phene ring is disordered over two sets of sites with an occupancy ratio of 0.53?(1):0.47?(1). The dihedral angles between the 4-methyl-phenyl ring and the major and minor components of the thio-phene ring are 66.3?(1) and 67.9?(1)°, respectively, while the dihedral angle between the disordered thio-phenyl components is 3.1?(1)°. The mean plane of the tricyclic ring system makes dihedral angles of 35.8?(1), 30.8?(1) and 32.8?(1)°, respectively, with the 4-methyl-phenyl ring and the major and minor components of the thio-phenyl ring. In the crystal, inversion dimers are formed through pairs of C-H?? inter-actions. In addition, C-H?O inter-actions are observed.

| S-EPMC3629529 | biostudies-literature

2,7-Dimethyl-1,8-naphthyridine.

Project description:The asymmetric unit of the title compound, C(10)H(10)N(2), contains one half-mol-ecule with the two shared C atoms lying on a twofold rotation axis. The 1,8-naphthyridine is almost planar with a dihedral angle of 0.42?(3)° between the fused pyridine rings. In the crystal, mol-ecules are linked into infinite chains along the c axis by inter-molecular C-H?N hydrogen bonds, generating R(2) (2)(8) ring motifs. In addition, the crystal structure is further stabilized by C-H?? inter-actions.

| S-EPMC2977386 | biostudies-literature

Dimethyl 3,3'-(phenyl-methyl-ene)bis-(1H-indole-2-carboxyl-ate).

Project description:In the title compound, C27H22N2O4, the two indole ring systems are approximately perpendicular to each other, with a dihedral angle of 84.5?(5)° between their planes; the benzene ring is twisted with respect to the two indole ring systems at angles of 78.5?(5) and 86.5?(3)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, weak C-H?O and C-H?N hydrogen bonds, and C-H?? inter-actions into a three-dimensional supra-molecular architecture.

| S-EPMC3790385 | biostudies-literature

Racemic methyl 3,10-dioxa-2-aza-tri-cyclo-[6.2.1.0]undecane-4-carboxyl-ate.

Project description:The structure of the racemic title compound, C(10)H(15)NO(4), consists of a tricyclic skeleton comprising a six-membered piperidine ring and five-membered isoxazolidine and tetra-hydro-furan rings. The piperidine ring adopts a distorted chair conformation, while the isoxazolidine and tetra-hydro-furan rings have envelope conformations.

| S-EPMC3089240 | biostudies-other

n-Undeca-nyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbodithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(38)BrNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.651?(3)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.051?Å). The mol-ecular conformation is stabilized by an N-H?S hydrogen bond. The title compound is isomorphous with n-undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbodithio-ate.

| S-EPMC2968570 | biostudies-literature

Tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate-tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate (1/1).

Project description:In the title co-crystal, C(22)H(16)O(10)·C(22)H(18)O(8), the independent tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate, (I), and tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate, (II), components occupy separate crystallographic inversion centers. In (II), the dihedral angles between the mean aromatic plane and the two independent carboxyl-ate planes are 41.32 (10) and -38.35 (10)°. The methyl-carboxyl-ate groups of (I) are disordered, with each resolvable into two groups. In the least disordered carboxyl-ate, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 16.8 (3) and 23.3 (3)°. In the highly disordered group, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 78.3 (3) and -74.1 (3)°. In addition, this extreme disorder leads to an artificially elongated C(aromatic)-C(carbox-yl) bond.

| S-EPMC3414986 | biostudies-literature

[6]Cyclo-2,7-naphthyl-ene: a redetermination.

Project description:Single crystals of a macrocyclic hydro-carbon, [6]cyclo-2,7-naphthyl-ene ([6]CNAP, C(60)H(36)) were prepared from anthracene melt with a prolonged time for the recrystallization. The crystal of improved quality led to the correction of the space-group assignment to Cmca from [Formula: see text] in the original determination [Nakanishi et al. (2011 ?) Angew. Chem. Int. Ed.50, 5323-5326] and the refinement of anisotropic displacement parameters of all C atoms. The refined mol-ecular structure with C(2h) point symmetry indicated that the strain on the naphthyl rings of [6]CNAP is smallest among the congeners. Despite the large macrocyclic structure, mol-ecules are packed in a ubiquitous herringbone motif. A short C-C distance of 3.119?(4)?Å was found in the stacking direction, and a short C-H distance of 2.80?Å was found in the inter-columnar contact.

| S-EPMC3152034 | biostudies-literature

n-Undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(38)ClNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.642?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.053?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

| S-EPMC2968480 | biostudies-literature

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