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Crystal structure of 3-amino-1-propyl-pyridinium bromide.

Venkatesan P, Rajakannan V, Thamotharan S - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: In the pyridine ring, the N atom is alkyl-ated by a propyl group.The dihedral angle between the mean planes of the pyridinium ring and the propyl group is 84.84 (2)° in cation A, whereas the corresponding angle is 89.23 (2)° in cation B.In the crystal, the anions and cations are linked via N-H⋯Br and C-H⋯Br hydrogen bonds, forming chains propagating along [100].

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Affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, India.

ABSTRACT
The title mol-ecular salt, C8H13N2 (+)·Br(-), crystallizes with two independent 3-amino-pyridinium cations and two bromide anions in the asymmetric unit (Z' = 2). In the pyridine ring, the N atom is alkyl-ated by a propyl group. The dihedral angle between the mean planes of the pyridinium ring and the propyl group is 84.84 (2)° in cation A, whereas the corresponding angle is 89.23 (2)° in cation B. In the crystal, the anions and cations are linked via N-H⋯Br and C-H⋯Br hydrogen bonds, forming chains propagating along [100].

No MeSH data available.


Structural superimposition of the non-H atoms of the pyridinium cations (green: cation A; violet: cation B).
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fig2: Structural superimposition of the non-H atoms of the pyridinium cations (green: cation A; violet: cation B).

Mentions: The asymmetric unit of the title salt, consists of two 3-amino­pyrdinium cations and two bromide anions, as shown in Fig. 1 ▶. The geometrical parameters of the cation moiety are comparable with those of a related structure, 3-amino-1-(4-nitro­benz­yl)pyridinium bromide (Sundar et al., 2006 ▶). The mol­ecular structure of the two cations are very similar with weighted and unit-weight r.m.s. fits of 0.089 and 0.081 Å, respectively, for ten fitted atoms (Fig. 2 ▶). The dihedral angle between the mean planes of the pyridinium ring (N2/C1–C5) and the propyl group (N1/C6–C8) is 84.84 (2)° in cation A, whereas the corresponding angle is 89.23 (2)° in cation B.


Crystal structure of 3-amino-1-propyl-pyridinium bromide.

Venkatesan P, Rajakannan V, Thamotharan S - Acta Crystallogr Sect E Struct Rep Online (2014)

Structural superimposition of the non-H atoms of the pyridinium cations (green: cation A; violet: cation B).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257424&req=5

fig2: Structural superimposition of the non-H atoms of the pyridinium cations (green: cation A; violet: cation B).
Mentions: The asymmetric unit of the title salt, consists of two 3-amino­pyrdinium cations and two bromide anions, as shown in Fig. 1 ▶. The geometrical parameters of the cation moiety are comparable with those of a related structure, 3-amino-1-(4-nitro­benz­yl)pyridinium bromide (Sundar et al., 2006 ▶). The mol­ecular structure of the two cations are very similar with weighted and unit-weight r.m.s. fits of 0.089 and 0.081 Å, respectively, for ten fitted atoms (Fig. 2 ▶). The dihedral angle between the mean planes of the pyridinium ring (N2/C1–C5) and the propyl group (N1/C6–C8) is 84.84 (2)° in cation A, whereas the corresponding angle is 89.23 (2)° in cation B.

Bottom Line: In the pyridine ring, the N atom is alkyl-ated by a propyl group.The dihedral angle between the mean planes of the pyridinium ring and the propyl group is 84.84 (2)° in cation A, whereas the corresponding angle is 89.23 (2)° in cation B.In the crystal, the anions and cations are linked via N-H⋯Br and C-H⋯Br hydrogen bonds, forming chains propagating along [100].

View Article: PubMed Central - HTML - PubMed

Affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, India.

ABSTRACT
The title mol-ecular salt, C8H13N2 (+)·Br(-), crystallizes with two independent 3-amino-pyridinium cations and two bromide anions in the asymmetric unit (Z' = 2). In the pyridine ring, the N atom is alkyl-ated by a propyl group. The dihedral angle between the mean planes of the pyridinium ring and the propyl group is 84.84 (2)° in cation A, whereas the corresponding angle is 89.23 (2)° in cation B. In the crystal, the anions and cations are linked via N-H⋯Br and C-H⋯Br hydrogen bonds, forming chains propagating along [100].

No MeSH data available.