4-[3,5-Bis(ethoxy­carbon­yl)-2,6-dimethyl-4-pyrid­yl]pyridinium nitrate

Li, Y.

doi:10.1107/S1600536810015035

Volume 66
Part 5
Page o1224
May 2010

Received 22 April 2010
Accepted 24 April 2010
Online 30 April 2010

Key indicators
Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R = 0.043
wR = 0.115
Data-to-parameter ratio = 13.2
Details

4-[3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridyl]pyridinium nitrate

Yumei Li ^a ^*

^aDepartment of Chemistry, Dezhou University, Shandong 253023, People's Republic of China
Correspondence e-mail: liyumei_dzc@yahoo.com.cn

In the title molecular salt, C₁₈H₂₁N₂O₄⁺·NO₃^-, the dihedral angle between the two pyridine rings is 61.24 (8)°. In the crystal, the cation and anion are linked by intermolecular N-HO hydrogen bonds.

Related literature

For general background to metal-organic frameworks, see: Zhang et al. (2003).

Experimental

Crystal data

C₁₈H₂₁N₂O₄⁺·NO₃^-
M_r = 391.38
Orthorhombic, P n a 2₁
a = 9.075 (9) Å
b = 15.496 (15) Å
c = 14.125 (13) Å
V = 1987 (3) Å³
Z = 4
Mo K radiation
= 0.10 mm^-1
T = 296 K
0.37 × 0.33 × 0.24 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001) T_min = 0.963, T_max = 0.975
9196 measured reflections
3395 independent reflections
2877 reflections with I > 2(I)
R_int = 0.156

Refinement

R[F² > 2(F²)] = 0.043
wR(F²) = 0.115
S = 1.00
3395 reflections
258 parameters
1 restraint
H-atom parameters constrained
_max = 0.17 e Å^-3
_min = -0.21 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N2-H2AO5ⁱ	0.86	1.90	2.752 (3)	171
Symmetry code: (i) $[x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z]$ .

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB5413 ).

References

Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2004). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Zhang, X. T., Lu, C. Z., Zhang, Q. Z., Lu, S. F., Yang, W. B., Liu, J. C. & Zhuang, H. H. (2003). Eur. J. Inorg. Chem. pp. 1181-1185.

organic compounds