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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.

ABSTRACT: 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.

SUBMITTER: Wang ZY

PROVIDER: S-EPMC3648305 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

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

Wang Zhao-Yun ZY

Acta crystallographica. Section E, Structure reports online 20130424 Pt 5

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. ...[more]

PMID: 23723925

Similar Datasets

Crystal structure of 2-phenyl-2?(4),3-ditellura-tetra-cyclo-[5.5.2.0(4,13).0(10,14)]tetra-deca-1(12),4,6,10,13-pentaen-2-ylium tri-fluoro-methane-sulfonate.

Project description:In the title compound, C18H13Te2 (+)·CF3O3S(-), the Te(II) atom of the cation and one O atom of the tri-fluoro-methane-sulfonate counter-ion form a close-to-linear Te-Te-O system, with a Te-Te-O angle of 172.3?(1)° and a Te-O distance of 2.816?(5)?Å, which may suggest the presence of a three-centre-four-electron (3c-4e) bond. Secondary Te?O inter-actions [3.003?(4) and 3.016?(4)?Å], involving the second Te(II) atom of the binuclear mol-ecule, are also noted, resulting in a supra-molecular layer in the bc plane.

| S-EPMC4186063 | biostudies-literature

[?-(3,4,5,6,7-?:1,9,10,11,12)-5,11-Di-tert-butyl-2,2,8,8-tetra-methyl-2,8-disila-tricyclo-[7.3.0.0(3,7)]dodeca-tetra-enedi-yl]bis-[dicarbonyl-ruthenium(I)].

Project description:The title compound, [Ru(2)(C(22)H(34)Si(2))(CO)(4)], contains two Ru(I) atoms linked by a bridging (?(5)-(t)BuC(5)H(2))(2)(SiMe(2))(2) ligand ((t)Bu is a tert-butyl and Me is a methyl group) with an Ru-Ru bond length of 2.8401?(7)?Å. The dihedral angle between the planes of the cyclo-penta-dienyl rings of the ligand is 123.13?(19)°. The four terminal carbonyl ligands are bound in a symmetrical and staggered array. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers.

| S-EPMC3435588 | biostudies-literature

Crystal structures and supra-molecular features of 9,9-dimethyl-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one, 3,7-di-aza-spiro-[bi-cyclo-[3.3.1]nonane-9,1'-cyclo-penta-ne]-2,4,6,8-tetra-one and 9-methyl-9-phenyl-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one di-methyl-formamide monosolvate.

Project description:Compounds (I), C9H10N2O4, (II), C11H12N2O4, and (III), C14H12N2O4·C3H7NO represent 9,9-disubstituted-3,7-di-aza-bicyclo-[3.3.1]nonane-2,4,6,8-tetra-one deriv-atives with very similar mol-ecular geometries for the bicyclic framework: the dihedral angle between the planes of the imide groups is 74.87 (6), 73.86 (3) and 74.83 (6)° in (I)-(III), respectively. The dimethyl derivative (I) is positioned on a crystallographic twofold axis and its overall geometry deviates only slightly from idealized C2v symmetry. The spiro-cyclo-pentane derivative (II) and the phen-yl/methyl analog (III) retain only inter-nal Cs symmetry, which in the case of (II) coincides with crystallographic mirror symmetry. The cyclo-pentane moiety in (II) adopts an envelope conformation, with the spiro C atom deviating from the mean plane of the rest of the ring by 0.548 (2) Å. In compound (III), an N-H⋯O hydrogen bond is formed with the di-methyl-formamide solvent mol-ecule. In the crystal, both (I) and (II) form similar zigzag hydrogen-bonded ribbons through double inter-molecular N-H⋯O hydrogen bonds. However, whereas in (I) the ribbons are formed by two trans-arranged O=C-N-H amide fragments, the amide fragments are cis-positioned in (II). The formation of ribbons in (III) is apparently disrupted by participation of one of its N-H groups in hydrogen bonding with the solvent mol-ecule. As a result, the mol-ecules of (III) form zigzag chains rather than the ribbons through inter-molecular N-H⋯O hydrogen bonds. The crystal of (I) was a pseudo-merohedral twin.

| S-EPMC5499299 | biostudies-literature

5-[(E)-2-Fluoro-benzyl-idene]-8-(2-fluoro-phen-yl)-2-hy-droxy-10-methyl-3,10-di-aza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(20),12,14,16,18-pentaen-6-one.

Project description:In the title compound, C(33)H(26)F(2)N(2)O(2), the piperidone ring adopts a half-chair conformation and the pyrrolidine rings adopt half-chair and envelope conformations. The two benzene rings make dihedral angles of 29.58?(5) and 76.33?(5)° with the mean plane of the 1,2-dihydro-acenaphthyl-ene unit. An intra-molecular O-H?N hydrogen bond helps to stabilize the mol-ecular structure. In the crystal, inter-molecular C-H?F hydrogen bonds link the mol-ecules into [010] chains. Weak C-H?? inter-actions are also observed.

| S-EPMC3050149 | biostudies-literature

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

Dimethyl 7-meth-oxy-tetra-cyclo-[6.4.0.0(2,4).0(3,7)]dodeca-1(12),5,8,10-tetra-ene-3,4-dicarboxyl-ate.

Project description:The title compound, C(17)H(16)O(5), is a previously unreported substituted semibulvalene cage compound (that is, a tricyclic hydro-carbon formed from one cyclo-propane and two cyclo-pentene rings which also has one double bond fused to a benzene ring). It has one meth-oxy substituent attached to the bridgehead C atom that links only the two cyclo-pentene rings and two methyl carboxyl-ate groups located on the C atom shared by all three non-benzene rings and that shared only between the cyclo-propane and the cyclo-pentene rings. The stereochemistry of the two enanti-omers (racemate) that assemble in each unit cell is RRRS and SSSR. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds and C-H?? inter-actions, forming double-layered sheets lying perpendicular to the a axis.

| S-EPMC3470198 | biostudies-literature

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.

Project description: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.

| S-EPMC2983952 | biostudies-literature

5-[(E)-Benzyl-idene]-2-hy-droxy-8,9-di-phenyl-3,10-diaza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(19),12(20),13,15,17-pentaen-6-one.

Project description:In the title compound, C(38)H(30)N(2)O(2), the acenaphthyl-ene ring is close to being planar [maximum deviation = 0.1047?(11)?Å]. The dihedral angles between the three benzene rings and the acenaphthyl-ene system are 39.47?(3), 37.65?(3) and 44.47?(3)°. An intra-molecular O-H?N inter-action forms an S(5) hydrogen-bond ring motif. In the crystal, mol-ecules are linked into [101] chains by a set of C-H?O inter-actions.

| S-EPMC3247611 | biostudies-literature

Redetermination of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodeca-ne.

Project description:The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173?K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974 ?). J. Chem. Soc. Perkin Trans. 2, pp. 1136-1141]. The complete mol-ecule is generated by -42m symmetry, with one quarter of a mol-ecule [one N atom (site symmetry m), two C atoms (one with site symmetry m and the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional inter-actions beyond van der Waals contacts are apparent in the crystal structure.

| S-EPMC3998434 | biostudies-other

Crystal structures of trans-acetyl-dicarbon-yl(?5-cyclo-penta-dien-yl)(1,3,5-tri-aza-7-phosphaadamantane)molybdenum(II) and trans-acetyl-di-carbon-yl(?5-cyclo-penta-dien-yl)(3,7-diacetyl-1,3,7-tri-aza-5-phosphabi-cyclo-[3.3.1]nona-ne)molyb-den-um(II).

Project description:The title compounds, [Mo(C5H5)(COCH3)(C6H12N3P)(CO)2], (1), and [Mo(C5H5)(COCH3)(C9H16N3O2P)(C6H5)2))(CO)2], (2), have been prepared by phosphine-induced migratory insertion from [Mo(C5H5)(CO)3(CH3)]. The mol-ecular structures of these complexes are quite similar, exhibiting a four-legged piano-stool geometry with trans-disposed carbonyl ligands. The extended structures of complexes (1) and (2) differ substanti-ally. For complex (1), the molybdenum acetyl unit plays a dominant role in the organization of the extended structure, joining the mol-ecules into centrosymmetrical dimers through C-H?O inter-actions with a cyclo-penta-dienyl ligand of a neighboring mol-ecule, and these dimers are linked into layers parallel to (100) by C-H?O inter-actions between the molybdenum acetyl and the cyclo-penta-dienyl ligand of another neighbor. The extended structure of (2) is dominated by C-H?O inter-actions involving the carbonyl groups of the acetamide groups of the DAPTA ligand, which join the mol-ecules into centrosymmetrical dimers and link them into chains along [010]. Additional C-H?O inter-actions between the molybdenum acetyl oxygen atom and an acetamide methyl group join the chains into layers parallel to (101).

| S-EPMC7133026 | biostudies-literature

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