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Crystal structure of 2,6-di-chloro-4-nitro-pyridine N-oxide.

ABSTRACT: In the title compound, C5H2Cl2N2O3, the nitro group is essentially coplanar with the aromatic ring, with a twist angle of 4.00?(6)° and a fold angle of 2.28?(17)°. The crystal structure exhibits a herringbone pattern with the zigzag running along the b axis. The herringbone layer-to-layer distance is 3.0075?(15)?Å, with a shift of 5.150?(4)?Å. Neighboring mol-ecules are tilted at a 57.83?(4)° (ring-to-ring) angle with each other. The nitro group on one mol-ecule points to the N-oxide group on the neighboring one, with an inter-molecular O?N(nitro) distance of 3.1725?(13)?Å.

SUBMITTER: Prichard AM

PROVIDER: S-EPMC4647420 | BioStudies | 2015-01-01T00:00:00Z

REPOSITORIES: biostudies

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Crystal structure of 3-bromo-pyridine N-oxide.

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.

2015-01-01 | S-EPMC4645004 | BioStudies

2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-tetra-aza-penta-cyclo-[24.2.1.1.0.0]triaconta-5,7,9(4),10,12,14,16,18,20,22,26,28-dodeca-ene chloro-form disolvate.

Project description:The macrocycle of the title compound, C(36)H(24)N(4)O(3)S·2CHCl(3), contains a rigid framework with the nitro-gen and oxygen heteroatoms pointing in towards the center of the macrocyclic cavity. The macrocycle is essentially planar (r.m.s. deviation = 0.027?Å) except for the thio-phene ring. The dihedral angle between the thio-phene ring plane and the mean plane of the central macrocyclic core including all atoms except sulfur is 21.6?(1)°. Four intra-molecular hydrogen bonds occur: two are between the amide hydrogen atoms and the Schiff base nitro-gen atoms, while the others are between the amide hydrogen atoms and the sulfur atom of the thio-phene. The two solvate chloro-form mol-ecules are bound to the carbonyl oxygen atoms of the ligand by weak C-H?O hydrogen bonding. In addition, the structure reveals inter-molecular Cl?Cl close contacts [3.308?(2), 3.404?(2) and 3.280?(2)?Å] between the chloro-form solvate mol-ecules. In the crystal, the macrocycles form layers parallel to (101), with an inter-layer distance of 3.362?(3)?Å. This short distance is determined by the stacking inter-actions between the amide carbonyl and imine fragments of neighboring ligands.

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(2E)-3-(4-Methyl-phen-yl)-1-(3-nitro-phen-yl)prop-2-en-1-one.

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1000-01-01 | S-EPMC3295529 | BioStudies

Crystal structure of (E)-furan-2-carbaldehyde O-benzoyloxime.

Project description:In the title compound, C12H9NO3, the benzoate and furan rings are almost coplanar, making a dihedral angle of 11.68?(9)°. The twist angle between the -COO group and the benzene ring is only 2.79?(16)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains along [100]. The mol-ecules stack in a herringbone fashion and inversion-related chains are linked by offset ?-? inter-actions [inter-centroid distance = 3.931?(1)?Å], forming ribbons propagating along the a-axis direction.

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Crystal structure of (E)-3-allyl-2-sulfanyl-idene-5-[(thio-phen-2-yl)methyl-idene]thia-zolidin-4-one.

Project description:Mol-ecules of the title compound, C11H9NOS3, are built up by one thio-phene and one 2-thioxa-thia-zolidin-4-one ring which are connected by a methyl-ene bridge. In addition, there is an allyl substituent attached to nitro-gen. The two rings are almost coplanar, making a dihedral angle between them of 0.76?(11)°. The allyl group is oriented perpendicular to the mean plane through both ring systems. The crystal structure exhibits inversion dimers in which mol-ecules are linked by pairs of C-H?O hydrogen bonds. Additional ?-? inter-actions between neighboring thio-phene and 2-thioxa-thia-zolidin-4-one rings [inter-centroid distance = 3.694?(2)?Å] lead to the formation of a three-dimensional network.

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4-[(1,3-Dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl)meth-yl]-N'-[(E)-4-nitro-benzyl-idene]benzene-sulfono-hydrazide dimethyl sulfoxide monosolvate.

Project description:The mol-ecular structure of the title compound, C(26)H(18)N(4)O(6)S·C(2)H(6)OS, shows an E conformation of the hydrazone double bond. The presence of a methyl-ene group between the benzo[de]isoquinoline and benzene-sulfonyl moieties allows the 4-nitro-phenyl ring and the benzo[de]isoquinoline system to be parallel with respect to each other, so that the mol-ecule adopts a U-shaped spatial conformation. The dihedral angle between mean planes of these aromatic groups is 4.4?(1)°. This special arrangement enables neighboring mol-ecules to be inter-calated, forming slipped ?-? inter-actions [centroid-centroid distance = 3.535?(2)?Å] between the 4-nitro-phenyl and benzo[de]isoquinoline groups and point-to-face C-H?? inter-actions between the benzo[de]isoquinoline and benzene-sulfonyl aromatic systems. In addition, the crystal packing also features an inter-molecular N-H?O inter-action involving the amine group and the dimethyl sulfoxide solvent mol-ecule.

1000-01-01 | S-EPMC3051948 | BioStudies

Ethyl 2-amino-4-(3-nitro-phen-yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl-ate.

Project description:The mol-ecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to eth-oxy-carbonyl and 3-nitro-phenyl groups. The benzothieno-pyran ring system is nearly planar (r.m.s deviation = 0.0392?Å) and forms a dihedral angle of 86.90?(6)° with the aromatic ring of the nitro-benzene group. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds and by ?-? inter-actions between the phenyl ring and the six-membered heterocyle [inter-centroid distance = 3.5819?(8)?Å], forming a three-dimensional network.

2014-01-01 | S-EPMC4011203 | BioStudies

4-Anilino-3-nitro-N-phenyl-benzamide.

Project description:In the title compound, C(19)H(15)N(3)O(3), the anilino and benzamide rings make dihedral angles of 10.66?(16) and 50.39?(16)°, respectively, with the nitro-substituted benzene ring. The nitro group is slightly twisted by 11.49?(17)° with respect to the attached benzene ring. There is an intra-molecular N-H?O hydrogen bond forming an S(6) ring. In the crystal, weak inter-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules into a chain parallel to the b axis. Futhermore, weak slipped ?-? inter-actions [centroid-centroid distance = 3.819?(2)?Å, inter-planar distance = 3.567?Å and offset angle [how is the offset angle defined?] = 21°] between the anilino ring and its symmetry-related counterpart may help to stabilize the packing.

1000-01-01 | S-EPMC3011462 | BioStudies

Synthesis, mol-ecular and crystal structure of 1-(1,2-di-hydro-phthalazin-1-yl-idene)-2-[1-(thio-phen-2-yl)ethyl-idene]hydrazine.

Project description:The title compound, C14H12N4S, was synthesized by the condensation reaction of hydralazine and 2-acetyl-thio-phene and during the reaction, a proton transfer from the imino nitro-gen atom to one of the endocylic nitro-gen atoms occurred. The compound crystallizes in the monoclinic crystal system with two independent mol-ecules (mol-ecules 1 and 2) in the asymmetric unit. In each mol-ecule, there is a slight difference in the orientation of the thio-phene ring with respect to phthalazine ring system, mol-ecule 1 showing a dihedral angle of 42.51 (1)° compared to 8.48 (1)° in mol-ecule 2. This implies an r.m.s deviation of 0.428 (1) Å between the two mol-ecules for the 19 non-H atoms. The two independent mol-ecules are connected via two N-H⋯N hydrogen bonds, forming dimers which inter-act by two bifurcated π-π stacking inter-actions to build tetra-meric motifs. The latter are packed in the ac plane via weak C-H⋯π inter-actions and along the b axis via C-H ⋯N and C-H⋯π inter-actions. This results a three-dimensional architecture with a tilted herringbone packing mode.

2019-01-01 | S-EPMC6362644 | BioStudies

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