Crystal structure of 2-(2-aminophenyl)-1, 3-benzox-azole

Imelda Pérez-Pérez*, Diego Martínez-Otero, Susana Rojas-Lima, Heraclio López-Ruiz, W. T A Harrison (Editor)

*Corresponding author for this work

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Abstract

Crystals of the title compound, C13H10N2O, were grown from a dichloro-methane/ketone/methanol solvent mixture. It crystallizes with two molecules, A and B, in the asymmetric unit with very similar almost planar conformations [dihedral angles between the ring planes = 0.74 (8) and 0.67 (6)° for molecules A and B, respectively; r.m.s. overlay fit = 0.019 Å]. Each molecule features an intramolecular N - H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, molecules are linked by N - H⋯N hydrogen bonds, generating [100] chains containing alternating A and B molecules. Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

Original languageEnglish
Pages (from-to)188-191
Number of pages4
JournalActa Crystallographica Section E: Structure Reports Online
Volume71
Issue number2
Early online date21 Jan 2015
DOIs
Publication statusPublished - 1 Feb 2015

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azoles
Azoles
Crystal structure
crystal structure
Molecules
molecules
centroids
Hydrogen bonds
hydrogen bonds
Crystals
Methylene Chloride
rings
Dihedral angle
Ketones
ketones
crystals
Methanol
Conformations
dihedral angle
Methane

Keywords

  • Benzoxazole
  • Crystal structure
  • N - H⋯N hydrogen bonding

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Crystal structure of 2-(2-aminophenyl)-1, 3-benzox-azole. / Pérez-Pérez, Imelda; Martínez-Otero, Diego; Rojas-Lima, Susana; López-Ruiz, Heraclio; Harrison, W. T A (Editor).

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 71, No. 2, 01.02.2015, p. 188-191.

Research output: Contribution to journalArticle

Pérez-Pérez, Imelda ; Martínez-Otero, Diego ; Rojas-Lima, Susana ; López-Ruiz, Heraclio ; Harrison, W. T A (Editor). / Crystal structure of 2-(2-aminophenyl)-1, 3-benzox-azole. In: Acta Crystallographica Section E: Structure Reports Online. 2015 ; Vol. 71, No. 2. pp. 188-191.
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abstract = "Crystals of the title compound, C13H10N2O, were grown from a dichloro-methane/ketone/methanol solvent mixture. It crystallizes with two molecules, A and B, in the asymmetric unit with very similar almost planar conformations [dihedral angles between the ring planes = 0.74 (8) and 0.67 (6)° for molecules A and B, respectively; r.m.s. overlay fit = 0.019 {\AA}]. Each molecule features an intramolecular N - H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, molecules are linked by N - H⋯N hydrogen bonds, generating [100] chains containing alternating A and B molecules. Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) {\AA}] links the chains into a three-dimensional network.",
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AU - López-Ruiz, Heraclio

A2 - Harrison, W. T A

N1 - Acknowledgements We gratefully acknowledge financial support from CONACyT (CB-2012–01-182415, CB-2009–135172). IPP is also grateful to CONACyT for a scholarship (grant 206301) to support her studies.

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N2 - Crystals of the title compound, C13H10N2O, were grown from a dichloro-methane/ketone/methanol solvent mixture. It crystallizes with two molecules, A and B, in the asymmetric unit with very similar almost planar conformations [dihedral angles between the ring planes = 0.74 (8) and 0.67 (6)° for molecules A and B, respectively; r.m.s. overlay fit = 0.019 Å]. Each molecule features an intramolecular N - H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, molecules are linked by N - H⋯N hydrogen bonds, generating [100] chains containing alternating A and B molecules. Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

AB - Crystals of the title compound, C13H10N2O, were grown from a dichloro-methane/ketone/methanol solvent mixture. It crystallizes with two molecules, A and B, in the asymmetric unit with very similar almost planar conformations [dihedral angles between the ring planes = 0.74 (8) and 0.67 (6)° for molecules A and B, respectively; r.m.s. overlay fit = 0.019 Å]. Each molecule features an intramolecular N - H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, molecules are linked by N - H⋯N hydrogen bonds, generating [100] chains containing alternating A and B molecules. Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

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