Crystal structure of the pyridine-diiodine (1/1) adduct.
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ABSTRACT:
SUBMITTER: Tuikka M
PROVIDER: S-EPMC4518975 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:The title compound [systematic name: 4-(di-methyl-amino)-pyridine-4-meth-oxy-phenyl-borane (1/1)], C14H19BN2O, contains two independent mol-ecules in the asymmetric unit. Both molecules exhibit coplanar, mostly sp2-hybridized meth-oxy and di-methyl-amino substituents on their respective aromatic rings, consistent with ?-donation into the aromatic systems. The B-H groups exhibit an intra-molecular close contact with a C-H group of the pyridine ring, which may be evidence of electrostatic attraction between the hydridic B-H and the electropositive aromatic C-H. There appears to be weak C-H??(arene) inter-actions between two of the H atoms of an amino-methyl group and the meth-oxy-substituted benzene ring of the other independent mol-ecule, and another C-H?? (arene) inter-action between one of the pyridine ring H atoms and the same benzene ring.
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Project description:In the title compound, C12H14BN, the complete mol-ecule is generated by a crystallographic twofold axis, with two C atoms, the B atom and the N atom lying on the rotation axis. The dihedral angle between the bora-benzene and pyridine rings is 81.20 (6)°. As well as dative electron donation from the N atom to the B atom [B-N = 1.5659 (18) Å], the methyl substituents on the lutidine ring shield the B atom, which further stabilizes the mol-ecule. In the crystal, weak aromatic π-π stacking between the pyridine rings [centroid-centroid separation = 3.6268 (9) Å] is observed, which generates [001] columns of mol-ecules.
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Project description:In the title compound, C5H4BrNO, there are two mol-ecules in the asymmetric unit that are related by a pseudo-inversion center. The two independent mol-ecules are approximately planar, with an observed (ring-ring) angle of 5.49?(13)°. The crystal structure exhibits a herringbone pattern with the zigzag running along the b-axis direction. The least-squares plane containing the rings of both asymmetric molecules and the plane containing the symmetrically related mol-ecules make a plane-plane angle of 66.69?(10)°, which makes the bend of the herringbone pattern. The bromo group on one mol-ecule points to the bromo group on the neighboring mol-ecule, with a Br?Br inter-molecular distance of 4.0408?(16)?Å. The herringbone layer-to-layer distance is 3.431?(4)?Å with a shift of 1.742?(7)?Å. There are no short contacts, hydrogen bonds, or ?-? inter-actions.
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Project description:The title compound, C19H13N, which crystallizes in the monoclinic C2/c space group with one half-mol-ecule in the asymmetric unit, was synthesized by Suzuki-Miyaura cross-coupling reaction of 9-bromo-anthracene with pyridin-4-ylboronic acid and purified by column chromatography on silica gel. Light-yellow crystals of 4-(anthracen-9-yl)-pyridine suitable for X-ray diffraction were collected by the solvent evaporation method. In the crystal, pairs of mol-ecules are connected by inter-molecular C-H⋯π (pyridine) inter-actions [d(H7⋯Cg) = 2.7391 (2) Å], forming cyclic centrosymmetric dimers, further resulting in an infinite one-dimensional linear chain along the c-axis direction. Weak face-to-face π-π stacking inter-actions [d(Cg⋯Cg) = 3.6061 (2) Å] link neighboring lamellar networks into the supra-molecular structure.
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Project description:The mol-ecule of the title compound C7H8N4O·0.5H2O, alternatively called (E)-1-(pyridin-4-yl-methyl-ene)semi-carb-azide hemihydrate, is in the E conformation and is almost planar; the r.m.s. deviation of the positions of the atoms of the pyridine ring from the best-fit plane is 0.0039 Å. The C, N and O atoms of the rest of the mol-ecule sits close on this plane with a largest deviation of 0.115 (4) Å for the O atom of the semicarbazone moiety. There is an intra-molecular N-H⋯N hydrogen bond. In the crystal, mol-ecules are linked into an infinite three-dimensional network by classical N-H⋯Os (s = semicarbazone) and Ow-H⋯N (w = water) hydrogen bonds.
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Project description:In the title compound, C12H12N2O2, the dihedral angle between the planes of the two pyridine rings is 5.8 (1)°. Neighbouring mol-ecules are linked via C(Me)-H⋯N inter-actions, generating a two-dimensional sheet structure; C-H⋯π inter-actions further link the mol-ecules into a three-dimensional network. An overlapped arrangement of parallel pyridine rings in neighbouring mol-ecules [centroid-to-centroid distance = 3.6655 (15) Å] is observed in the crystal structure.
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Project description:The crystal structure of the title salt adduct, 2C6H14N(+)·C4H4O4 (2-)·C4H6O4, consists of two cyclo-hexyl-ammonium cations, one succcinate dianion and one neutral succinic acid mol-ecule. Succinate dianions and succinic acid mol-ecules are self-assembled head-to-tail through O-H⋯O hydrogen bonds and adopt a syn-syn configuration, leading to a strand-like arrangement along [101]. The cyclo-hexyl-ammonium cations have a chair conformation and act as multidentate hydrogen-bond donors linking adjacent strands through inter-molecular N-H⋯O inter-actions to both the succinate and the succinic acid components. This results in two-dimensional supra-molecular layered structures lying parallel to (010).
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