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1-(2-Fluoro-phen-yl)-6,7-dimethoxy-isochroman.

ABSTRACT: In the title compound, C(17)H(17)FO(3), the benzene ring of the isochroman unit is inclined at 84.96 (7)° to the fluoro-benzene ring plane, and the pyran ring adopts a half-boat conformation. In the crystal structure, C-H⋯O hydrogen bonds link mol-ecules into rows along the c axis, while C-H⋯O inter-actions and C-H⋯F hydrogen bonds to the fluorine acceptor stack the mol-ecules down the b axis. In addition, the crystal structure exhibits a weak C-H⋯π inter-action between a methyl H atom of the meth-oxy group and the dimethoxy-benzene ring of an adjacent mol-ecule.

SUBMITTER: Saeed A

PROVIDER: S-EPMC2969092 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3-(3-Fluoro-benz-yl)isochroman-1-one.

Project description:In the mol-ecule of the title compound, C(16)H(13)FO(2), the aromatic rings are oriented at a dihedral angle of 74.46?(4)°. The heterocyclic ring adopts a twisted conformation. In the crystal structure, there is a weak C-H?? inter-action.

| S-EPMC2968246 | biostudies-literature

2-(4-Chloro-phen-yl)-5-(3,4-dimethoxy-pheneth-yl)-6,7-dihydro-pyrazolo[1,5-a]pyrazin-4(5H)-one.

Project description:In the title compound, C(22)H(22)ClN(3)O(3), the dihedral angles between the planes of the benzene rings and the pyrazole ring are 16.05?(10) and 84.84?(10)°. The conformation of the six-membered heterocyclic ring is close to a screw-boat. The crystal packing is stabilized by weak inter-molecular C-H?O inter-actions and is also consolidated by C-H?? inter-actions.

| S-EPMC2969350 | biostudies-literature

(RS)-(2-Bromo-4-fluoro-anilino)[2-(4,6-dimethoxy-pyrimidin-2-yl-oxy)phen-yl]acetonitrile.

Project description:In the title compound, C(20)H(16)BrFN(4)O(3), the pyrimidine and 2-bromo-4-fluoro-phenyl rings are twisted away from the central benzene ring, making dihedral angles of 77.7 (1) and 85.5 (1), respectively. A pair of C-H⋯F inter-actions is involved in an R(2) (2)(8) motif, linking the mol-ecules into dimers. These ring motifs are situated about the crystallographic centres of symmetry. C-H⋯O hydrogen bonds link the dimers into chains running parallel to [11]. Additionally, a weak C-F⋯π-electron ring inter-action was observed in the crystal packing [F⋯Cg = 3.459 (4) Å; Cg is the centroid of the pyrimidine ring]. There is also an intra-molecular N-H⋯Br inter-action in the structure.

| S-EPMC2970001 | biostudies-literature

3-(4-Methoxy-phen-yl)isochroman-1-one.

Project description:In the mol-ecule of the title compound, C(16)H(14)O(3), the aromatic rings are oriented at a dihedral angle of 72.02 (6)°. The heterocyclic ring adopts a twisted conformation. In the crystal structure, there are C-H⋯π contacts between the heterocyclic and phenyl rings, and between the methyl group and methoxy-phenyl ring.

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(±)-trans-6,7-Dimeth-oxy-1-oxo-3-(2-thien-yl)isochroman-4-carboxylic acid.

Project description:The title compound, C(16)H(14)O(6)S, was synthesized by the reaction of 6,7-dimethoxy-homophthalic anhydride with thio-phene-2-carbaldehyde in the presence of 4-(dimethyl-amino)pyridine (DMAP) as a basic catalyst. The thio-phene ring of the title mol-ecule is disordered over two sites with occupancies of 0.877 (3) and 0.123 (3). The disorder corresponds to an approximate 180° rotation of the thio-phene ring with respect to the C-C bond linking it to the rest of the mol-ecule. The six-membered ring of the 3,4-dihydro-isochromanone ring system is not planar [puckering parameters Q(T) = 0.571 (2) Å, θ = 115.2 (2)° and ϕ = 99.1 (2)°]. The benzene ring of the 3,4-dihydro-isochromanone ring system makes dihedral angles of 75.0 (2) and 77.2 (5)° with the disordered thio-phene rings. Inter-molecular O-H⋯O and C-H⋯O hydrogen bonds, as well as C-H⋯π inter-actions, lead to the observed supra-molecular structure.

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1,4-Bis[(2,6-dimethoxy-phen-yl)ethyn-yl]benzene.

Project description:The title compound, C(26)H(22)O(4), is a derivative of 1,4-bis-(phenyl-ethyn-yl)benzene substituted by four meth-oxy groups at the terminal benzene rings. The asymmetric unit consists of two half-molecules; one centrosymmetric molecule is planar but the other is non-planar, with dihedral angles of 67.7 (1)° between the central benzene ring and the terminal benzene rings. In the crystal structure, mol-ecules form a zigzag mol-ecular network due to π-π [the inter-planar and centroid-centroid distances between the benzene rings are 3.50 (1) and 3.57 (1) Å, respectively] and C-H⋯π inter-actions (2.75 Å). Introduction of the four meth-oxy groups results in the supra-molecular architecture.

| S-EPMC2961624 | biostudies-literature

N-{2-[2-(2,6-Dichloro-3,5-dimethoxy-phen-yl)ethen-yl]phen-yl}acetamide.

Project description:The C=C double bond in the title substituted stilbene, C(18)H(17)Cl(2)NO(3), has a trans arrangement of the aryl substit-uents. The aromatic ring of the 2-acetyl-amino-phenyl substit-uent is twisted by 39.9?(3)° with respect to the central C-C=C-C unit and that of the 2,6-dichloro-3,5-dimethoxy-phenyl substitutent is twisted by 42.7?(3)°.

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N-(2,3-Dimethyl-phen-yl)-4-fluoro-N-[(4-fluoro-phen-yl)sulfon-yl]benzene-sulfonamide.

Project description:In the title compound, C(20)H(17)F(2)NO(4)S(2), the dihedral angles between the o-xylene ring and the fluoro-benzene rings are 31.7?(1) and 32.8?(1)°, and the dihedral angle between the fluoro-benzene rings is 50.9?(1)°. The C-N-S-C torsion angles are 76.7?(2) and 101.8?(2)°. In the crystal, mol-ecules are connected by C-H?O inter-actions into sheets in the ab plane.

| S-EPMC3470340 | biostudies-literature

5-(3,5-Di-fluoro-phen-yl)-1-(4-fluoro-phen-yl)-3-tri-fluoro-methyl-1H-pyrazole.

Project description:In the title compound, C16H8F6N2, the dihedral angle between the pyrazole and di-fluoro-benzene rings is 50.30?(13)°, while those between the pyrazole and fluoro-benzene rings and between the di-fluoro-benzene and fluoro-benzene rings are 38.56?(13) and 53.50?(11)°, respectively. Aromatic ?-? stacking inter-actions between adjacent di-fluoro-benzene rings [centroid-centroid separation = 3.6082?(11)?Å] link the mol-ecules into dimers parallel to [21-2].

| S-EPMC3914069 | biostudies-literature

(2,7-Dimethoxy-naphthalene-1,8-di-yl)bis-(4-fluoro-benzo-yl)dimethanone.

Project description:The title compound, C(26)H(18)F(2)O(4), is a naphthalene derivative in which the two aroyl groups at the 1- and 8-positions (peri positions) are anti to each other. There is an appreciable difference in the dihedral angles between the naphthalene ring system and the two benzene rings [66.88?(7)° and 88.09?(6)°]. In the crystal, weak C-H?O inter-actions involving one of the carbonyl groups and an aromatic C-H group ortho to the F atom seem to stabilize the packing of the mol-ecules.

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