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Crystal structure of 2-(2-amino-phen-yl)-1,3-benzoxazole.

Pérez-Pérez I, Martínez-Otero D, Rojas-Lima S, López-Ruiz H - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: It crystallizes with two mol-ecules, 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 mol-ecules A and B, respectively; r.m.s. overlay fit = 0.019 Å].Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms.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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Affiliation: Área Académica de Química, Universidad Autónoma del Estado de Hidalgo, km. 4.5 Carretera Pachuca-Tulancingo, Mineral de la Reforma, Hidalgo CP 42184, Mexico.

ABSTRACT
Crystals of the title compound, C13H10N2O, were grown from a di-chloro-methane/ketone/methanol solvent mixture. It crystallizes with two mol-ecules, 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 mol-ecules A and B, respectively; r.m.s. overlay fit = 0.019 Å]. Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, generating [100] chains containing alternating A and B mol-ecules. Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

No MeSH data available.


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Crystal packing for (I), showing the formation of [100] chains. [Symmetry codes: (i) 2 − x, − + y,  − z; (ii) 1 − x, − + y,  − z; (iii) −x, − + y,  − z; (iv) 1 + x, y, z; (v) x, y, z; (vi) 1 − x, 1 − y, 1 − z; (vii) −x, 1 − y, 1 − z; (viii) 1 + x,  − y,  + z; (ix) x,  − y,  + z; (x) −1 + x,  − y,  + z.]
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fig2: Crystal packing for (I), showing the formation of [100] chains. [Symmetry codes: (i) 2 − x, − + y,  − z; (ii) 1 − x, − + y,  − z; (iii) −x, − + y,  − z; (iv) 1 + x, y, z; (v) x, y, z; (vi) 1 − x, 1 − y, 1 − z; (vii) −x, 1 − y, 1 − z; (viii) 1 + x,  − y,  + z; (ix) x,  − y,  + z; (x) −1 + x,  − y,  + z.]

Mentions: In the crystal, each NH2 group forms an intra­molecular hydrogen bond of the type N2—H2B⋯N3 (Table 1 ▸) with an H⋯N distance of 2.094 (18) Å in mol­ecule A and 2.146 (18) Å in mol­ecule B, and an inter­molecular N2—H2A⋯N2 hydrogen bond with a distance of 2.289 (15) Å for N2—H2A⋯N2′ and 2.522 (16) Å for N2′—H2A′⋯N2, forming zigzag chains propagating in the [100] direction and containing alternating A and B mol­ecules (Fig. 2 ▸). Weak aromatic π–π stacking [minimum centroid–centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.


Crystal structure of 2-(2-amino-phen-yl)-1,3-benzoxazole.

Pérez-Pérez I, Martínez-Otero D, Rojas-Lima S, López-Ruiz H - Acta Crystallogr E Crystallogr Commun (2015)

Crystal packing for (I), showing the formation of [100] chains. [Symmetry codes: (i) 2 − x, − + y,  − z; (ii) 1 − x, − + y,  − z; (iii) −x, − + y,  − z; (iv) 1 + x, y, z; (v) x, y, z; (vi) 1 − x, 1 − y, 1 − z; (vii) −x, 1 − y, 1 − z; (viii) 1 + x,  − y,  + z; (ix) x,  − y,  + z; (x) −1 + x,  − y,  + z.]
© Copyright Policy - open-access
Related In: Results  -  Collection

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Show All Figures
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fig2: Crystal packing for (I), showing the formation of [100] chains. [Symmetry codes: (i) 2 − x, − + y,  − z; (ii) 1 − x, − + y,  − z; (iii) −x, − + y,  − z; (iv) 1 + x, y, z; (v) x, y, z; (vi) 1 − x, 1 − y, 1 − z; (vii) −x, 1 − y, 1 − z; (viii) 1 + x,  − y,  + z; (ix) x,  − y,  + z; (x) −1 + x,  − y,  + z.]
Mentions: In the crystal, each NH2 group forms an intra­molecular hydrogen bond of the type N2—H2B⋯N3 (Table 1 ▸) with an H⋯N distance of 2.094 (18) Å in mol­ecule A and 2.146 (18) Å in mol­ecule B, and an inter­molecular N2—H2A⋯N2 hydrogen bond with a distance of 2.289 (15) Å for N2—H2A⋯N2′ and 2.522 (16) Å for N2′—H2A′⋯N2, forming zigzag chains propagating in the [100] direction and containing alternating A and B mol­ecules (Fig. 2 ▸). Weak aromatic π–π stacking [minimum centroid–centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

Bottom Line: It crystallizes with two mol-ecules, 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 mol-ecules A and B, respectively; r.m.s. overlay fit = 0.019 Å].Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms.Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

View Article: PubMed Central - HTML - PubMed

Affiliation: Área Académica de Química, Universidad Autónoma del Estado de Hidalgo, km. 4.5 Carretera Pachuca-Tulancingo, Mineral de la Reforma, Hidalgo CP 42184, Mexico.

ABSTRACT
Crystals of the title compound, C13H10N2O, were grown from a di-chloro-methane/ketone/methanol solvent mixture. It crystallizes with two mol-ecules, 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 mol-ecules A and B, respectively; r.m.s. overlay fit = 0.019 Å]. Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, generating [100] chains containing alternating A and B mol-ecules. Weak aromatic π-π stacking [minimum centroid-centroid separation = 3.6212 (9) Å] links the chains into a three-dimensional network.

No MeSH data available.


Related in: MedlinePlus