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4-(2-Bromo-phen-yl)-2-phenyl-pyrano[3,2-c]chromen-5(4H)-one.

ABSTRACT: In the title compound, C24H15BrO3, the pyran-ochromenone ring is essentially planar, while the 2-bromo-phenyl group is almost perpendicular to it [85.58?(6)°]. In the crystal, inversion dimers linked by pairs of weak C-H?? bonds occur; there is also a short inter-atomic contact found between the Br and carbonyl O atoms [3.016?(1)?Å].

SUBMITTER: Gohain M

PROVIDER: S-EPMC3588827 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

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Crystal structure of 4-(6-bromo-4-oxo-4H-chromen-3-yl)-2-methyl-amino-3-nitro-pyrano[3,2-c]chromen-5(4H)-one chloro-form monosolvate.

Project description:In the title compound, C22H13BrN2O7·CHCl3, the pyran ring adopts a shallow sofa conformation with the C atom bearing the bromo-chromene system as the flap [deviation = 0.291 (3) Å]. The dihedral angle between the pyran fused-ring system (all atoms; r.m.s. deviation = 0.032 Å) and the bromo-chromene ring system (r.m.s. deviation = 0.027 Å) is 87.56 (9)°. An intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. The Cl atoms of the solvent mol-ecule are disordered over two sets of sites in a 0.515 (6):0.485 (6) ratio. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(12) loops. The packing also features C-H⋯O and very weak π-π [centroid-centroid separation = 3.960 (2) Å] inter-actions, which link the dimers into a three-dimensional network.

| S-EPMC4555410 | biostudies-literature

Crystal structure of 4-(6-chloro-4-oxo-4H-chromen-3-yl)-2-methyl-amino-3-nitro-4H,5H-pyrano[3,2-c]chromen-5-one chloro-form monosolvate.

Project description:In the title compound, C23H14Cl4N2O7, the pyran ring has an envelope conformation with the methine C atom as the flap. The chromene rings are almost planar (r.m.s. deviations of 0.027 and 0.018 Å) and their mean planes are inclined to one another by 85.61 (10)°. The mean planes of the pyran ring and the chromene ring fused to it are inclined to one another by 7.41 (13)°. The mol-ecular structure is stabilized by an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R (2) 2(12) ring motif. The dimers are linked by pairs of C-H⋯O hydrogen bonds, enclosing R (2) 2(18) ring motifs, forming chains along [010]. Within the chains there are C-H⋯π inter-actions. The chains are linked via slipped parallel π-π inter-actions, forming a three-dimensional structure [the shortest inter-centroid distance is 3.7229 (19) Å].

| S-EPMC4518942 | biostudies-literature

Crystal structure of 2-methyl-amino-4-(6-methyl-4-oxo-4H-chromen-3-yl)-3-nitro-pyrano[3,2-c]chromen-5(4H)-one with an unknown solvate.

Project description:In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064 Å) are almost normal to one another with a dihedral angle of 85.59 (6)°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intra-molecular N-H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(12) ring motif. The dimers are linked by pairs of C-H⋯O hydrogen bonds, enclosing R 2 (2)(6) ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C-H⋯O hydrogen bonds, forming slabs parallel to (110). Within the slabs there are C-H⋯π inter-actions present. A region of disordered electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18] following unsuccessful attempts to model it as plausible solvent mol-ecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent mol-ecule(s).

| S-EPMC4555399 | biostudies-literature

4-(4-Bromo-phen-yl)-2-methyl-amino-3-nitro-5,6,7,8-tetra-hydro-4H-chromen-5-one.

Project description:In the title compound, C16H15BrN2O4, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the disordered methyl-ene C atom as the flap. The pyran ring is almost orthogonal to the chloro-phenyl ring, making a dihedral angle of 87.11 (12)°. The amine-group N atom deviates significantly from the pyran ring [0.238 (3) Å]. The mol-ecular structure is stabilized by an intra-molecular N-H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, which generate C(8) chains running parallel to the b axis. The chains are linked by C-H⋯π inter-actions. The methyl-ene-group C atom of the chromene system that is disordered, along with its attached H atoms and the H atoms on the two adjacent C atoms, has an occupancy ratio of 0.791 (7):0.209 (7).

| S-EPMC3685080 | biostudies-literature

Crystal structure of 2-methyl-amino-3-nitro-4-p-tolyl-pyrano[3,2-c]chromen-5(4H)-one.

Project description:In the racemic title compound, C20H16N2O5, the pyran ring adopts a shallow envelope conformation, with the stereogenic C atom displaced from the other atoms by 0.273 (2) Å. The dihedral angle between the fused-ring system and the pendant p-tolyl group is 87.62 (7)°. The mol-ecular conformation is consolidated by an intra-molecular N-H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, resulting in [010] chains.

| S-EPMC4350753 | biostudies-literature

3-[(4-Oxo-4H-thio-chromen-3-yl)meth-yl]-4H-thio-chromen-4-one.

Project description:The title mol-ecule, C19H12S2O2, lies on a twofold rotation axis. The thio-chromonone unit is essentially planar, with a maximum deviation of 0.0491?(14)?Å. The dihedral angle between the thio-chromenone ring systems is 64.48?(4)°. In the crystal, there are weak ?-? stacking inter-actions, with a centroid-centroid distance of 3.7147?(9)?Å.

| S-EPMC3588462 | biostudies-literature

3-Hy-droxy-2-(4-meth-oxy-phen-yl)-4H-chromen-4-one.

Project description:In the title compound, C(16)H(12)O(4), the benzene ring is twisted at an angle of 12.3 (1)° relative to the 4H-chromene skeleton, and an intramolecular O-H⋯O hydrogen bond occurs. The meth-oxy group is almost coplanar with the benzene ring [1.5 (1)°]. In the crystal, inversely oriented mol-ecules are arranged in double (A, A') columns, along the b axis, and are linked by a network of inter-molecular O-H⋯O hydrogen bonds (between A and A') and C-H⋯π contacts (within A or A'). The 4H-chromene cores are parallel within A or A', but make a dihedral angle of 88.6 (1)° between A and A'.

| S-EPMC3051573 | biostudies-literature

3-Hy-droxy-2-(4-hy-droxy-phen-yl)-4H-chromen-4-one.

Project description:In the title compound, C(15)H(10)O(4), the benzene ring is twisted at an angle of 20.7 (1)° relative to the 4H-chromene skeleton. In the crystal, adjacent mol-ecules are linked via a network of O-H⋯O and C-H⋯O hydrogen bonds. The mean planes of adjacent 4H-chromene moieties are parallel or oriented at an angle of 20.9 (1)° in the crystal structure.

| S-EPMC3051623 | biostudies-literature

2-(4-Hy-droxy-phen-yl)-3-meth-oxy-4H-chromen-4-one.

Project description:In the title compound, C16H12O4, the substituent benzene ring and meth-oxy group are twisted relative to the 4H-chromene skeleton by 24.1 (1) and 61.3 (1)°, respectively. In the crystal, mol-ecules are connected by classical O-H⋯O and weak C-H⋯O hydrogen bonds, forming chains parallel to [201]. The 4H-chromene ring systems of adjacent mol-ecules are either parallel or inclined at an angle of 28.9 (1)°.

| S-EPMC3685052 | biostudies-literature

2-(4-Methyl-phen-yl)-7-(2-methyl-prop-oxy)-4H-chromen-4-one-6-chloro-2-(4-methyl-phen-yl)-7-(2-methyl-prop-oxy)-4H-chromen-4-one (19/1).

Project description:The title co-crystal, 0.95C(20)H(20)O(3)·0.05C(20)H(19)ClO(3), arises as the chloride carried over during the synthesis shares a position with an aromatic H atom; the partial occupancies are 0.947 (2) and 0.053 (2) for H and Cl, respectively. The mol-ecular structure is stabilized by intra-molecular C-H⋯O contacts, forming pseudo five- and six-membered rings with S(5) and S(6) graph-set motifs, respectively. The crystal structure features π-π stacking inter-actions between the centroids of the central fused ring systems [centroid-centroid distance = 3.501 (2) Å].

| S-EPMC3415021 | biostudies-literature

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