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Crystal structure of 2-(4-tert-butyl-phen-yl)-3-hydroxy-4H-chromen-4-one.

ABSTRACT: Yellow-green fluorescent crystals of the title compound, C19H18O3, were obtained by the reaction of hy-droxy-aceto-phenone and 4-tert-butyl-benzaldehyde with hydrogen peroxide as oxidant. The plane of the benzene ring is slightly twisted to the mean plane of the 4H-chromene-4-one moiety (r.m.s. deviation = 0.0191 Å) by 10.53 (8)°. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. The dimers are linked via C-H⋯π inter-actions, forming sheets parallel to (10-1).

SUBMITTER: Narita F

PROVIDER: S-EPMC4518945 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 4-azido-methyl-6-tert-butyl-2H-chromen-2-one.

Project description:In the title compound, C14H15N3O2, one of the methyl C atoms of the tert-butyl group lies almost in the plane of the chromene ring system [deviation = -0.097 (2) Å], one lies above and one lies below [deviations = 1.460 (3) and 1.006 (3) Å, respectively]. The C-C-N-N torsion angle is 142.33 (17)°. In the crystal, moelcules are linked by weak C-H⋯O hydrogen bonds to generate C(6) chains propagating in the [010] direction.

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Crystal structure of 2-(3,4-di-meth-oxy-phen-yl)-3-hy-droxy-4H-chromen-4-one.

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Crystal structure of (E)-1-(4-tert-butyl-phen-yl)-2-(4-iodo-phen-yl)ethene.

Project description:The title compound, C18H19I, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. Both mol-ecules have an E conformation about the bridging C=C bond. They differ in the orientation of the two benzene rings; the dihedral angle being 12.3?(5)° in mol-ecule A, but only 1.0?(6)° in mol-ecule B. In the crystal, the individual mol-ecules are linked by C-I?? inter-actions forming zigzag A and zigzag B chains propagating along [001]. The structure was refined as an inversion twin [Flack parameter = 0.48?(2)].

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Crystal structure of 1,2-bis-[(2-tert-butyl-phen-yl)imino]-ethane.

Project description:The whole molecule of the title compound, C22H28N2, (I), is generated by inversion symmetry. The mol-ecule is rather similar to that of 2,3-bis-[(2-tert-butyl-phen-yl)imino]-butane, (II), a di-imine ligand comprising similar structural features [Ferreira et al. (2006 ▶). Acta Cryst. E62, o4282-o4284]. Both ligands crystallize with the -N=C(R)-C(R)=N- group around an inversion centre, in a trans configuration. Comparing the two structures, it may be noted that the independent planar groups in both mol-ecules [the central link, -N=C(R)-C(R)=N-, and the terminal aromatic ring] subtend an angle of 69.6 (1)° in (II) and 49.4 (2)° in (I). Ferreira and co-workers proposed that such angle deviation may be ascribed to the presence of two non-classical intra-molecular hydrogen bonds and steric factors. In fact, in (I), similar non-classical hydrogen bonds are observed, and the larger angular deviation in (II) may be assigned to the presence of methyl groups in the di-imino fragment, which can cause steric hindrance due to the presence of bulky tert-butyl substituents in the aromatic rings. The C=N bond lengths are similar in both compounds and agree with comonly accepted values.

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| S-EPMC2979825 | biostudies-other

Crystal structure of 1-iodo-3-{[4-(tert-butyl-sulfan-yl)phen-yl]ethyn-yl}azulene.

Project description:The title compound, C20H19IS, features a 1,3-disubstituted azulene involving an ethynylene elongated 4-(tert-butyl-sulfanyl)-phenyl sidearm and an iodine atom as the substituents. The azulene ring system is almost planar (r.m.s. deviation = 0.012 Å) and subtends a dihedral angle of 35.7 (1)° with the benzene ring. As a result of the inherent dipole character of the azulene core, a supra-molecular π-π dimer [separation between the centroids of the five- and seven-membered rings = 3.7632 (10) Å] with anti-parallel orientated mol-ecules can be observed in the crystal. The packing is consolidated by an unusual I⋯π(acetyl-ene) contact [I⋯Cg = 3.34 Å, C-I⋯Cg = 173.3°], and a very weak C-H⋯π inter-action is also found in the structure, with the azulene five-membered ring as the acceptor.

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Crystal structure of 3-acetyl-4H-chromen-4-one.

Project description:In the title compound, C11H8O3, the fused-ring system is almost planar (r.m.s. deviation = 0.020 Å), with the largest deviation from the least-squares plane [0.0462 (17) Å] being for a pyran C atom. The dihedral angle between the plane of the fused-ring system and acetyl plane is 5.149 (16)°. In the crystal, the fused rings are linked by aromatic π-π stacking inter-actions [centroid-centroid distance between the benzene and pyran rings = 3.643 (6) Å] and C-H⋯O hydrogen bonds, generating a three-dimensional network.

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2-[(E)-(5-tert-Butyl-2-hydroxy-phen-yl)-diazen-yl]benzoic acid.

Project description:The title compound, C(17)H(18)N(2)O(3), is approximately planar, owing in part to an intra-molecular bifurcated O-H⋯(N,O) hydrogen bond; the dihedral angle between the two aromatic rings is 23.86 (9)°. In the crystal struture, centrosymmetrically related mol-ecules associate into dimers via the eight-membered carboxyl-ate {⋯H-O-C=O}(2) synthon.

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Crystal structure of 3-[2-(4-methyl-phen-yl)ethyn-yl]-2H-chromen-2-one.

Project description:The coumarin ring system in the title asymmetric alkyne, C18H12O2, is approximately planar (r.m.s. deviation of the 11 non-H atoms = 0.048?Å), and is inclined with respect to the methyl-benzene ring, forming a dihedral angle of 33.68?(4)°. In the crystal, supra-molecular zigzag chains along the c-axis direction are formed via weak C-H?O hydrogen bonds, and these are connected into double layers via weak C-H?? inter-actions; these stack along the a axis.

| S-EPMC4384545 | biostudies-literature

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