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6,8-Diiodo-5,7-dimeth-oxy-4-methyl-coumarin.

ABSTRACT: In the title compound, C(12)H(10)I(2)O(4), the meth-oxy groups are twisted considerably with respect to the plane of the aromatic ring [CH(3)-O-C-C torsion angles = -85.9 (3) and -92.8 (3)°]. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and O⋯I contacts [3.194 (2) Å].

SUBMITTER: Pereira Silva PS

PROVIDER: S-EPMC2983982 | biostudies-literature |

REPOSITORIES: biostudies-literature

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8-Iodo-5,7-dimeth-oxy-4-methyl-2H-chromen-2-one.

Project description:In the title compound, C(12)H(11)IO(4), the C and O atoms of both meth-oxy groups lie very close to the mean plane of the six C atoms of the benzene ring. The O and C atoms of the group lying closest to the I atom are 0.012 (3) and 0.022 (4) Å, respectively, out of the mean plane. For the other meth-oxy group, the corresponding distances are 0.020 (3) and 0.078 (4) Å. In the crystal, there are only very weak inter-molecular C-H⋯O hydrogen bonds and O⋯I contacts [3.080 (2) Å]. The mol-ecules are approximately parallel to (100), forming a layered structure.

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Crystal structures and Hirshfeld surface analyses of 6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one and 5-bromo-6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one chloro-form monosolvate.

Project description:In the mol-ecule of 6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one, C12H12O4, (I), the two meth-oxy groups are directed anti with respect to each other. In the mol-ecule of the brom-inated derivative, 5-bromo-6,8-dimeth-oxy-3-methyl-1H-isochromen-1-one, that crystallized as a chloro-form monosolvate, C12H11BrO4·CHCl3, (II·CHCl3 ), the meth-oxy groups are directed syn to each other. In the crystal of I, mol-ecules are linked by bifurcated C-H?O hydrogen bonds, forming chains along the c-axis direction. The chains are linked by C-H?? inter-actions, forming a supra-molecular framework. In the crystal of II·CHCl3 , mol-ecules are linked by C-H?O hydrogen bonds forming 21 helices parallel to the b-axis direction. The chloro-form solvate mol-ecules are linked to the helices by C-H?O(carbon-yl) hydrogen bonds. The helices stack up the c-axis direction and are linked by offset ?-? inter-actions [inter-centroid distance = 3.517?(3)?Å], forming layers parallel to the (100) plane. Compound II·CHCl3 was refined as a two-component twin. Two chlorine atoms of the chloro-form solvate are disordered over two positions and were refined with a fixed occupancy ratio of 0.5:0.5.

| S-EPMC7336779 | biostudies-literature

4-Bromo-methyl-7-methyl-6,8-dinitro-coumarin.

Project description:The crystal structure of the title compound, C(11)H(7)BrN(2)O(6), establishes the substitution positions of the nitro groups from the nitration reaction of 7-methyl-4-bromo-methyl coumarin. The mean planes of the nitro groups form dihedral angles of 43.9?(8) and 52.7?(10)° with the essentially planar [maximum deviation 0.031?(6)?Å] benzopyran ring system.

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3-Benzyl-5,7-dimeth-oxy-chroman-4-ol.

Project description:In the crystal structure of the title compound, C(18)H(20)O(4), O-H?O hydrogen bonds connect the mol-ecules in parallel layers along the b axis.

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5,7-Dimeth-oxy-2-phenyl-4H-chromen-4-one.

Project description:The asymmetric unit of the title compound, C(17)H(14)O(4), contains two independent mol-ecules which differ in the relative orientations of the phenyl rings with repect to the essentially planar [maximum deviations of 0.029?(2) and 0.050?(2)?Å in the two mol-ecules] chromene fused-ring system, forming dihedral angles of 10.3?(5) and 30.86?(5)° in the two mol-ecules. The crystal structure is stabilized by weak C-H?O and C--H?? inter-actions, and ?-? stacking inter-actions.

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3-Hydroxy-meth-yl-6,8-dimeth-oxy-2H-chromen-2-one.

Project description:The asymmetric unit of the title compound, C(12)H(12)O(5), contains four independent mol-ecules. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules into one-dimensional infinite chains. They are arranged in a nearly parallel fashion along the b axis and stabilized by ?-? inter-actions [3.443?(2)?Å].

| S-EPMC2961715 | biostudies-literature

2-Bromo-5,7-dimeth-oxy-4-phenyl-quinoline.

Project description:The title compound, C(17)H(14)BrNO(2), was synthesized by the treatment of 5,7-dimeth-oxy-4-phenyl-quinolin-2-one with phosphoryl bromide in a Vilsmeier-type reaction. There are two independent mol-ecules (A and B) in the asymmetric unit which differ by 11.2° in the orientation of the 4-phenyl ring with respect to the planar quinoline ring system [dihedral angles = 55.15?(8) and 66.34?(8)° in mol-ecules A and B, respectively]. In the crystal structure, the independent mol-ecules are linked via C-H?N and C-H?O hydrogen bonds, forming centrosymmetric tetra-meric units which are cross-linked through C-H?? and C-Br?? inter-actions with Br?centroid distances of 3.4289?(8) and 3.5967?(8)?Å.

| S-EPMC2968525 | biostudies-other

6,8-Dihydr-oxy-3-methyl-isocoumarin.

Project description:The title compound, C(10)H(8)O(4), was isolated from the fermentation culture of the endophytic fungus Cephalo-sporium sp. In the crystal structure, mol-ecules are connected into a one-dimensional chain along [101] by inter-molecular O-H?O hydrogen bonds involving the hydroxyl and carbonyl functionalities. The chains are linked by non-classical C-H?O inter-actions, forming extended two-dimensional layers approximately parallel to (11).

| S-EPMC2968904 | biostudies-other

3,5-Dimeth-oxy-4'-methyl-biphen-yl.

Project description:The title compound, C15H16O2, crystallizes with three independent mol-ecules in the asymmetric unit. The intra-molecular torsion angle between the aromatic rings of each mol-ecule are -36.4?(3), 41.3?(3) and -37.8?(3)°. In the crystal, the complicated packing of the mol-ecules forms wave-like layers along the b and c axes. The mol-ecules are connected via extensive meth-oxy-phenyl C-H?? inter-actions. A weak C-H?O hydrogen-bonding network also exists between meth-oxy O atoms and aromatic or meth-oxy H atoms.

| S-EPMC3629539 | biostudies-literature

2-(5,7-Dimeth-oxy-4-oxo-4H-chromen-2-yl)phenyl 4-toluene-sulfonate.

Project description:In the crystal structure of the title compound, C(24)H(20)O(7)S, the chromone system makes a dihedral angle of 37.32?(7)° with the adjacent benzene ring. The chromone ring system and the tolyl ring are almost parallel, with a dihedral angle of 4.56?(9)°. The tolyl ring is twisted at an angle of 41.75?(6)° with respect to the benzene ring. Weak intra- and inter-molecular C-H?O inter-actions are observed.

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