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Piperazine-2,3,5,6-tetra-one.

ABSTRACT: The mol-ecule of the title compound, C(4)H(2)N(2)O(4), is located around an inversion center and the four O atoms are in the 2,3,5,6-positions of the piperazine ring. In the crystal, bifurcated N-H?O hydrogen bonds link the mol-ecules into a corrugated layer parallel to (101).

SUBMITTER: Jia JJ

PROVIDER: S-EPMC3011555 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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Piperazine-2,3,5,6-tetra-one.

Jia Jing-Jing JJ Meng Xiu-Jin XJ Liang Shi-Zhang SZ Zhang Shu-Hua SH Jiang Yi-Min YM

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

The mol-ecule of the title compound, C(4)H(2)N(2)O(4), is located around an inversion center and the four O atoms are in the 2,3,5,6-positions of the piperazine ring. In the crystal, bifurcated N-H⋯O hydrogen bonds link the mol-ecules into a corrugated layer parallel to (101). ...[more]

PMID: 21589592

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2,3,5,6-Tetra-methoxy-piperazine-1,4-dicarbaldehyde.

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2,3-Diphenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one.

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Project description:The title compound, [Fe(C44H28N4)(C6HF4O)], is a porphyrin complex with iron(III) in fivefold coordination with a tetra-fluoro-phenolate group as the axial ligand. The Fe atom and the phenolate ligand are disordered across the porphyrin ring with the two phenolates appearing to be roughly related by a center of symmetry. The occupancies of the two phenolate groups refined to 0.788?(3) for the major component and 0.212?(3) for the minor component. The structure shows extraordinary Fe displacements of 0.488?(4) (major) and 0.673?(4)?Å (minor) from the 24-atom mean plane of the porphyrin. The Fe-Np distances range from 2.063?(4) to 2.187?(6)?Å and the Fe-O distances are 1.903?(5)?Å for major component and 1.87?(2)?Å for minor component. The four phenyl groups attached to the porphyrin ring form dihedral angles of 63.4?(4), 49.6?(4), 62.4?(4), and 63.3?(4)° (in increasing numerical order) with the three nearest C atoms of the porphyrin ring. The major and minor component phenolate groups form dihedral angles of 24.9?(4)° and 24.8?(4)°, respectively, with the four porphyrin N atoms. The Fe?Fe distance between the two iron(III) atoms of adjacent porphyrin mol-ecules is 6.677?(3)?Å. No close inter-molecular inter-action was observed. The crystal studied was twinned by inversion, with a major-minor component ratio of 0.53?(3):0.47?(3).

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1,3-Bis(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)-2,2-bis-[(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)meth-yl]propane.

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1-Bromo-2,3,5,6-tetra-fluoro-4-nitro-benzene.

Project description:In the title compound, C(6)BrF(4)NO(2), the nitro group is twisted by 41.7 (3)° with reference to the arene ring mean plane. The main inter-actions stabilizing the crystal structure include O⋯Br contacts [3.150 (2) and 3.201 (2) Å], while F⋯F inter-actions are minor [2.863 (3)-2.908 (3) Å].

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1-(2,3,5,6-Tetra-methyl-benz-yloxy)-1H-benzotriazole.

Project description:In the title compound, C(17)H(19)N(3)O, the benzotriazole ring is essentially planar, with a maximum deviation of 0.0069 (15) Å. The mean plane of the benzotriazole ring forms a dihedral angle of 13.16 (4)° with the mean plane of the benzene ring. The crystal packing is stabilized by π-π stacking inter-actions, with a centroid-centroid distance of 3.8077 (12) Å, together with weak C-H⋯π inter-actions. Mol-ecules are stacked along the a axis.

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2-(2,3,5,6-Tetra-fluoro-4-iodo-anilino)-ethanol.

Project description:The reaction of 2-amino-ethanol and iodo-penta-fluoro-benzene in the presence of K(2)CO(3) gave the title compound, C(8)H(6)F(4)INO, in high yield. The structure is characterized by double layers of mol-ecules linked by O-H⋯O and N-H⋯O hydrogen bonds, and linear C-I⋯F [I⋯F = 3.049 (2) Å] and bent C-I⋯I [I⋯I = 3.9388 (7) Å] inter-actions between pairs of nearly parallel iodo-tetra-fluoro-phenyl groups. No O⋯I or N⋯I halogen bonding is found.

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Spontaneous resolution and crystal structure of (2S)-2-(3-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one; crystal structure of rac-2-(4-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one.

Project description:The crystal structures of isomeric rac-2-(4-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one (C16H14N2O3S) (1) and (2S)-2-(3-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one (C16H14N2O3S) (2) are reported here. While 1 crystallizes in a centrosymmetric space group, the crystal of 2 chosen for data collection has mol-ecules only with (2S) chirality. This is the result of spontaneous resolution during crystallization, as the synthesis produces a racemic mixture. A crystal with (2R) mol-ecules was also found in the same crystallization vial (structure factors available). The six-membered thia-zine ring in both 1 and 2 displays an envelope conformation with the S atom forming the flap. The aryl rings in both structures adopt an approximate V shape with angles between their planes of 46.97 (14)° in 1 and 58.37 (10)° in 2. In both structures, the mol-ecules form layers in the ab plane. Within such a layer in 1, one of the O atoms of the nitro-phenyl group accepts a C-H⋯O hydrogen bond from the CH group at position 5 of the thia-zine ring of a mol-ecule of opposite chirality, forming chains along the a-axis direction. Each of the thia-zine rings also participate in C-H⋯O bonds with the same carbon atom as above, resulting in chains along the b-axis direction, albeit of monochiral type. Adjacent layers are consolidated along the c-axis direction by pairs of parallel hydrogen bonds (C-H⋯O type) between the nitro-phenyl groups of enanti-omers. In 2, the two C-H⋯O hydrogen bonds contribute to chain formation along the b-axis direction. Weak edge-to-face inter-actions between the aryl groups of neighbouring mol-ecules in 1, and C-H⋯π inter-actions between a thia-zine ring CH group and a phenyl group of a neighboring mol-ecule in 2 are also observed.

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