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Crystal structure of diethyl 3,3'-{2,2'-(1E)-[1,4-phenyl-enebis(azan-1-yl-1-yl-idene)]bis-(methan-1-yl-1-yl-idene)bis-(1H-pyrrole-2,1-di-yl)}di-propano-ate.

ABSTRACT: The complete mol-ecule of the title compound, C26H30N4O4, is generated by crystallographic inversion symmetry. The dihedral angle between the planes of the benzene and pyrrole rings is 45.20?(11)°; the N atom bonded to the the benzene ring and the pyrrole N atom are in a syn conformation. The side chain adopts an extended conformation [N-C-C-C = 169.07?(17)° and C-O-C-C = -176.54?(17)°]. No directional inter-actions could be identified in the crystal packing.

SUBMITTER: Alshawi J

PROVIDER: S-EPMC4438852 | biostudies-other | 2015 Apr

REPOSITORIES: biostudies-other

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Crystal structure of diethyl 3,3'-{2,2'-(1E)-[1,4-phenyl-enebis(azan-1-yl-1-yl-idene)]bis-(methan-1-yl-1-yl-idene)bis-(1H-pyrrole-2,1-di-yl)}di-propano-ate.

Alshawi Jasim J Yousif Muoayed M Timco Gregore G Vitorica Yrezabal Inigo J IJ Winpenny Richard R Al-Jeboori Mohamad J MJ

Acta crystallographica. Section E, Crystallographic communications 20150325 Pt 4

The complete mol-ecule of the title compound, C26H30N4O4, is generated by crystallographic inversion symmetry. The dihedral angle between the planes of the benzene and pyrrole rings is 45.20 (11)°; the N atom bonded to the the benzene ring and the pyrrole N atom are in a syn conformation. The side chain adopts an extended conformation [N-C-C-C = 169.07 (17)° and C-O-C-C = -176.54 (17)°]. No directional inter-actions could be identified in the crystal packing. ...[more]

PMID: 26029445

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Project description:The title compounds, C27H20Br2N6O4·2H2O, (I), and C30H28N6O4·[+ solvent], (II), both crystallize with one half-mol-ecule in the asymmetric unit. The whole mol-ecule of (I) is generated by twofold rotation symmetry, with the twofold rotation axis bis-ecting the C atom of the -O-CH2-O- bridge. This results in a folded or U-shaped conformation of the mol-ecule. The whole mol-ecule of (II) is generated by inversion symmetry, with the central CH2-CH2 bond of the -O-(CH2)4-O- bridge being located about a center of inversion. This results in a step-like conformation of the mol-ecule. The central C(=O)N-N=C regions of the isonicotinohydrazide moieties in both compounds are planar and the configuration about the imine C=N bonds is E. In compound (I), the benzene and pyridine rings are inclined to each other by 37.60?(6)°. The two symmetry-related pyridine rings are inclined to each other by 74.24?(6)°, and the two symmetry-related benzene rings by 7.69?(6)°. In compound (II), the benzene and pyridine rings are inclined to each other by 25.56?(11)°. The symmetry-related pyridine rings are parallel, as are the two symmetry-related benzene rings. In the crystal of (I), a pair of water mol-ecules link the organic mol-ecules via Owater-H?O and Owater-H?N hydrogen bonds, forming chains along [001], and enclosing an R 4 2(8) and two R 1 2(5) ring motifs. The chains are linked by N-H?Npyridine hydrogen bonds, forming a supra-molecular framework. There are also a number of C-H?O hydrogen bonds, and C-H?? and offset ?-? inter-actions [inter-planar distance = 3.294?(1)?Å] present reinforcing the framework. In the crystal of (II), mol-ecules are linked by N-H?Npyridine hydrogen bonds, forming a supra-molecular framework. Here too there are also a number of C-H?O hydrogen bonds present, and a C-H?? inter-action, reinforcing the framework. For compound (II), a region of disordered electron density was corrected for using the SQUEEZE [Spek (2015 ?). Acta Cryst. C71, 9-18] routine in PLATON. Their formula mass and unit-cell characteristics were not taken into account during refinement.

Dataset Information

Crystal structure of diethyl 3,3'-{2,2'-(1E)-[1,4-phenyl-enebis(azan-1-yl-1-yl-idene)]bis-(methan-1-yl-1-yl-idene)bis-(1H-pyrrole-2,1-di-yl)}di-propano-ate.

Publications

Crystal structure of diethyl 3,3'-{2,2'-(1E)-[1,4-phenyl-enebis(azan-1-yl-1-yl-idene)]bis-(methan-1-yl-1-yl-idene)bis-(1H-pyrrole-2,1-di-yl)}di-propano-ate.

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