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Dibenzyl 3,3',4,4'-tetra-methyl-5,5'-(ethynedi-yl)bis-(pyrrole-2-carboxyl-ate).

ABSTRACT: The title mol-ecule, C(30)H(28)N(2)O(4), has crystallographic twofold rotation symmetry, with the pyrrole planes forming a dihedral angle of 40.49?(4)°. The pyrrole N-H donor and adjacent ester carbonyl acceptor form R(2) (2)(10) hydrogen-bonded rings about inversion centers, leading to chains of hydrogen-bonded mol-ecules along [001].

SUBMITTER: Tanui HK

PROVIDER: S-EPMC2915032 | BioStudies | 2007-01-01

REPOSITORIES: biostudies

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Dibenzyl 3,3'-diethyl-4,4'-dimethyl-2,2'-methylenebis(pyrrole-5-carboxylate).

Project description:In the title compound, C(31)H(34)N(2)O(4), the two pyrrole rings are bent around the central methyl-ene C atom, making a dihedral angle of 64.83?(7)°. In the crystal, mol-ecules are linked into dimers via N-H?O=C hydrogen bonds. These dimers are packed through ??? inter-actions between neighboring pyrrole rings with a separation between the mean planes of symmetry-related pyrrole rings of 3.61?(2)?Å and a centroid-centroid distance of 4.33?Å. Parallel phenyl groups in neighboring dimers also exhibit efficient ??? inter-actions, characterized by an inter-plane separation of 3.378?(8)?Å and a centroid-centroid distance of 3.97?Å.

1000-01-01 | S-EPMC2983617 | BioStudies

Crystal structure and Hirshfeld surface analysis of dibutyl 5,5'-(pentane-3,3-diyl)bis(1H-pyrrole-5-carboxylate).

Project description:The mol-ecular structure of the title compound, C23H34N2O4, has C2 symmetry. In the crystal, inter-locked dimers are formed through quadruple N-H⋯O hydrogen bonds between pyrrole N-H groups and carbonyl O atoms.

2019-01-01 | S-EPMC6658981 | BioStudies

Biphenyl-3,3',4,4'-tetra-amine.

Project description:The title compound, C(12)H(14)N(4), has a crystallographically imposed centre of symmetry. Inter-molecular N-H?N hydrogen bonds between amino groups link adjacent mol-ecules into a three-dimensional network where ten-membered hydrogen-bonded rings are observed.

1000-01-01 | S-EPMC2979072 | BioStudies

Diammonium 1,1',3,3'-tetra-methyl-2,2',4,4',6,6'-hexa-oxoperhydro-5,5'-bipyrimidine-5,5'-diide monohydrate.

Project description:In the title hydrated salt, 2NH(4) (+)·C(12)H(12)N(4)O(6) (2-)·H(2)O, the two hexa-hydro-pyrimidine rings in the dianion are inclined to one another at a dihedral angle of 62.76?(5)°. In the crystal structure, the anions and water mol-ecules are linked into sheets parallel to the bc plane by inter-molecular O-H?O hydrogen bonds and sustained by C-H?O contacts. The linking of the anions and water mol-ecules with the cations by N-H?O hydrogen bonds creates a three-dimensional extended network. The crystal structure is further stabilized by very weak C-H?? inter-actions.

1000-01-01 | S-EPMC2971361 | BioStudies

Crystal structures of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole and 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole.

Project description:The mol-ecular structure of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole, C8H8N2O4 (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006?(1)?Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole, C10H12N2O6 (2), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002?(1)?Å], but with four hydroxymethyl groups as substituents. Both mol-ecules sit on a center of inversion, thus Z' = 0.5. The crystal structures are stabilized by networks of O-H?N [for (1)] and O-H?O hydrogen-bonding inter-actions [for (2)], giving rise to corrugated supra-molecular planes. The isoxazole rings are packed in a slip-stacked fashion, with centroid-to-centroid distances of 4.0652?(1)?Å for (1) (along the b-axis direction) and of 4.5379 (Å) for (2) (along the a-axis direction).

2018-01-01 | S-EPMC5956336 | BioStudies

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.

Project description: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.

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4,4',5,5'-Tetra-phenyl-3,3'-[methyl-idene-bis(sulfanedi-yl)]bis-(4H-1,2,4-triazole).

Project description:The asymmetric unit of the title compound, C(29)H(22)N(6)S(2), contains one half-mol-ecule situated on a twofold rotational axis. The two triazole rings form a dihedral angle of 27.6?(2)°. In the crystal, weak inter-molecular C-H?N hydrogen bonds link the mol-ecules into ribbons extending along [001].

2010-01-01 | S-EPMC3009284 | BioStudies

Crystal structure of 3-ferrocenyl-1-phenyl-1H-pyrrole, [Fe(?(5)-C5H4 (c) C4H3 NPh)(?(5)-C5H5)].

Project description:The mol-ecular structure of the title compound, [Fe(C5H5)(C15H12N)], consists of a ferrocene moiety with an N-phenyl-pyrrole heterocycle bound to one cyclo-penta-dienyl ring. The 1,3-disubstitution of the pyrrole results in an L-shaped arrangement of the mol-ecule with plane inter-sections of 2.78?(17)° between the pyrrole and the N-bonded phenyl ring and of 8.17?(18)° between the pyrrole and the cyclo-penta-dienyl ring. In the crystal, no remarkable inter-molecular inter-actions are observed.

1000-01-01 | S-EPMC4704767 | BioStudies

2,2',5,5'-Tetra-methyl-1,1'-(hexane-1,6-di-yl)di-1H-pyrrole.

Project description:The mol-ecule of the title compound, C(18)H(28)N(2), composed of two 2,5-dimethyl-pyrrole groups linked by a hexane chain, lies across a crystallographic inversion centre. The mean plane of the pyrrole ring is almost perpendicular to the mean plane of the central chain, making a dihedral angle of 89.09?(8)°. The crystal structure is stabilized by inter-molecular C-H?? inter-actions.

1000-01-01 | S-EPMC2969330 | BioStudies

2,2'-(Propane-2,2-di-yl)bis-(1H-pyrrole).

Project description:The title compound, C(11)H(14)N(2), crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The two mol-ecules differ only slightly, with the pyrrole rings being inclined to one another at a dihedral angle of 87.67?(8)° in mol-ecule A and 88.09?(7)° in mol-ecule B. In the crystal, there are no classical hydrogen bonds, but the two pyrrole NH groups of one mol-ecule are involved in N-H?? inter-actions with the pyrrole rings of the other mol-ecule. In this manner, a compact box-like arrangement of the two independent mol-ecules is formed.

1000-01-01 | S-EPMC2979882 | BioStudies

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