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12-(4-Methoxy-phen-yl)-10-phenyl-3,4,5,6,8,10-hexa-azatricyclo-[7.3.0.0]dodeca-1(9),2,4,7,11-penta-ene.

ABSTRACT: In the title compound, C(19)H(14)N(6)O, the fused 12-membered tetra-zolo/pyrimidine/pyrrole ring system is almost planar (r.m.s. deviation = 0.013 Å). The 4-methoxy-phenyl and phenyl substituents on the pyrrole ring are both twisted with respect to the fused-ring system [dihedral angles = 25.39 (18) and 36.42 (18)°, respectively]. Intra-molecular C-H⋯N inter-actions occur. In the crystal, mol-ecules pack into layers in the ac plane and these are connected along the b axis via C-H⋯π and π-π [centroid-centroid separation = 3.608 (3) Å] inter-actions.

SUBMITTER: Jotani MM

PROVIDER: S-EPMC2983952 | biostudies-literature |

REPOSITORIES: biostudies-literature

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12-(4-Chloro-phen-yl)-7-methyl-10-phenyl-3,4,5,6,8,10-hexa-aza-tricyclo-[7.3.0.0]dodeca-1(9),2,4,7,11-penta-ene.

Project description:The 12 non-H atoms defining the triple-fused-ring system in the title compound, C(19)H(13)ClN(6), are almost coplanar (r.m.s. deviation = 0.023?Å). The chloro-substituted ring is almost effectively coplanar with the central atoms [dihedral angle = 6.74?(13)°], but the N-bound benzene ring is not [dihedral angle = 54.38?(13)°]. In the crystal, supra-molecular chains along the a axis sustained by C-H?? and ?-? [centroid-centroid distance between N(4)C and C(4)N five-membered rings = 3.484?(2)?Å] stacking occur. A very long C-Cl?? contact is also seen.

| S-EPMC3011633 | biostudies-literature

1,5-Bis(penta-fluoro-phen-yl)-3-phenyl-pent-2-ene-1,5-dione.

Project description:In the title compound, C(23)H(8)F(10)O(2), the three arene rings are twisted one with respect to the other: the two perfluorinated arene rings are tilted to each other by an angle of 60.39?(7)°. They are inclined to the non-fluorinated phenyl unit by 38.85?(7) and 78.74?(7)°. The olefinic double bond adopts an E configuration. The carbonyl groups are not in a coplanar alignment with reference to the neighbouring arene rings. The crystal packing features a number of weak C-H?F inter-actions, which leads to the formation of a three-dimensional network.

| S-EPMC2971416 | biostudies-literature

12-Di-methyl-amino-2,2-di-fluoro-8-phenyl-1?(5),3-di-aza-2?(4)-boratri-cyclo-[7.3.0.0(3,7)]dodeca-1(12),4,6,8,10-pentaen-1-ylium.

Project description:In the title boron-dipyrromethene derivative, C17H16BF2N3, the benzene ring and the boron-dipyrromethene mean plane form a dihedral angle of 55.82?(8)°. In the crystal, pairs of C-H?F inter-actions link the mol-ecules, forming inversion dimers. Further C-H?F inter-actions link the dimers into a three-dimensional network.

| S-EPMC3648305 | biostudies-literature

10-Formyl-2,4,6,8,12-penta-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0.0]dodeca-ne.

Project description:The title compound, C(7)H(7)N(11)O(11) (PNMFIW), is a caged heterocycle substituted with five nitro and one formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while a nitro group and a formyl are attached to the two N atoms of the six-membered ring.

| S-EPMC2972129 | biostudies-literature

2,9,12,15,18,25,27,34,37,40,43,50-Dodeca-oxa-56-aza-hepta-cyclo-[24.24.5.1(51,55).0(3,8).0(19,24).0(28,33).0(44,49)]hexa-penta-conta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-penta-deca-ene.

Project description:The title compound, C(43)H(45)NO(12), was prepared from the reaction of 2,6-bis-(dibromo-meth-yl)pyridine and bis-phenol in the presence of caesium carbonate as a base. The central ring makes dihedral angles of 64.83?(6), 13.48?(6), 56.96?(6) and 66.21?(6)° with the peripheral rings. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions, forming a folded structure.

| S-EPMC3470260 | biostudies-literature

Ethyl 4-(4-methoxy-phen-yl)-2-oxo-6-phenyl-cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(22)H(22)O(4), consists of two independent mol-ecules (A and B) which differ significantly in the orientations of ethyl carboxyl-ate groups. The phenyl ring in mol-ecule B is disordered over two orientations with occupancies of 0.55 (2) and 0.45 (2). The cyclo-hexenone ring of both mol-ecules adopts an envelope conformation. The dihedral angle between the two aromatic rings is 81.12 (7)° in mol-ecule A and 70.8 (3)° in mol-ecule B [57.5 (4)° in the minor disorder component]. The crystal structure is stabilized by weak intermolecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

| S-EPMC2960071 | biostudies-literature

Phenyl N-(4-methoxy-phen-yl)carbamate.

Project description:The asymmetric unit of the title compound, C(14)H(13)NO(3), contains two crystallographically independent mol-ecules, in which the aromatic rings are oriented at dihedral angles of 75.64?(3) and 83.14?(3)°. An N-H?O hydrogen bond links the two mol-ecules. Weak intramolecular C-H?O inter-actions are observed in the two mol-ecules. In the crystal structure, inter-molecular N-H?O and C-H?O inter-actions link the mol-ecules into a two-dimensional network.

| S-EPMC2977260 | biostudies-literature

1-[5-(3-Chloro-phen-yl)-2-methyl-3-thi-en-yl]-3,3,4,4,5,5-hexa-fluoro-2-(2-methoxy-phen-yl)-cyclo-pent-1-ene.

Project description:The title compound, C(23)H(15)ClF(6)OS, has thienyl and phenyl-ene substituents on the double-bond C atoms of the envelope-shaped cyclo-pentenyl ring. The aromatic systems are aligned at 55.3 (4) (thien-yl) and 60.8 (7)° (phenyl-ene) with respect to the planar C-C=C-C portion of the main central cyclo-pentenyl ring.

| S-EPMC2977783 | biostudies-literature

1,1'-(p-Phenyl-enedimethyl-ene)dipyridinium bis-(hexa-fluoridophosphate).

Project description:The title salt, C(18)H(18)N(2) (2+)·2PF(6) (-), exists as non-inter-acting cations and anions. In the cation, the pyridine and phenyl-ene rings are aligned at 62.9 (1)°; the pyridine ring lies on a special position of m site symmetry and the phenyl-ene ring on a special position of 2/m site symmetry. The angle at the methyl-ene C atom is 112.8 (1)°. The anion lies on a special position of m site symmetry; four F atoms lie on this mirror plane.

| S-EPMC2983422 | biostudies-literature

Crystal structure of undeca-potassium bis-[α-hemi-penta-hydrogen hexa-molybdoplatinate(IV)] dodeca-hydrate.

Project description:The title compound, K11[α-Pt(μ3-OH)2(μ3-OH0.5)Mo6(μ3-O)3(μ2-O)6O12]2·12H2O (simplified chemical formula K11[H2.5PtMo6O24]2·12H2O), containing the well-known Anderson-type heteropolyoxomolybdate anion, was obtained by hydro-thermal reaction at pH = ca 6.0. The complete polyanion dimer has 2/m symmetry. The locations of the H atoms with respect to protonated O atoms were obtained from difference Fourier maps, and confirmed by the inter-polyanion hydrogen bonds, bond-length elongation and bond-valence sums (BVSs). The title heteropolyanion has two types of protonated O atoms viz. μ3-OH, {Mo2-O(H)-Pt} and μ3-OH0.5 (disordered H atom). The [H2.5α-PtMo6O24](5.5-) polyanion forms a dimer, [(H2.5α-PtMo6O24)2](11-), held together by two pairs of μ3-O-H⋯μ1-O and of one disordered μ3-O⋯H⋯μ3-O hydrogen bonds. Three K(+) ions are located on special positions (two on twofold rotation axes, one on a mirror plane), and two K(+) ions are located on general positions with a reduced occupancy of 0.5. The remaining K(+) ion has a reduced occupancy of 0.25 for charge balance and reasonable displacement parameters. As a result, the numbers of K(+) and H(+) ions in the title compound are 5.5 and 2.5, respectively.

| S-EPMC4571373 | biostudies-literature

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