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Volume 69 
Part 5 
Page o741  
May 2013  

Received 9 April 2013
Accepted 11 April 2013
Online 17 April 2013

Key indicators
Single-crystal X-ray study
T = 295 K
Mean [sigma](C-C) = 0.003 Å
R = 0.059
wR = 0.204
Data-to-parameter ratio = 53.6
Details
Open access

2,4,6-Triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy)propanoate acrylic acid monosolvate monohydrate

aDepartment of Physics, D.G. Vaishnav College, Chennai 600 106, India,bDepartment of Physics, Vel Tech Multi Tech Dr. Rangarajan and Dr. Sakunthala Eng. College, Chennai 600 062, India,cDepartment of Physics, CPCL Polytechnic College, Chennai 600 068, India,dInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wroclaw, 2, PO Box 937, Poland, and eDepartment of Physics, Presidency College, Chennai 600 005, India
Correspondence e-mail: chakkaravarthi_2005@yahoo.com, anbu_24663@yahoo.co.in

The asymmetric unit of the title salt, C3H7N6+·C6H7O4-·C3H4O2·H2O, contains a 2,4,6-triamino-1,3,5-triazin-1-ium cation, a 3-(prop-2-enoyloxy)propanoate anion and acrylic acid and water solvent molecules in a 1:1:1:1 ratio and with each species in a general position. In the crystal, the components are linked into a supramolecular layer in the bc plane via a combination of O-H...O, N-H...N and N-H...O hydrogen bonding. The crystal studied was a non-merohedral twin, the minor component contribution being approximately 26%.

Related literature

For general background to melamine derivatives, see: Krische & Lehn, (2000[Krische, M. J. & Lehn, J. M. (2000). Struct. Bond. 96, 3-29.]). For related structures, see: Kanagathara et al. (2012[Kanagathara, N., Chakkaravarthi, G., Marchewka, M. K., Gunasekaran, S. & Anbalagan, G. (2012). Acta Cryst. E68, o2286.]); Wang et al. (2007[Wang, G., Wu, W. & Zhuang, L. (2007). Acta Cryst. E63, m2552-m2553.]).

[Scheme 1]

Experimental

Crystal data
  • C3H7N6+·C6H7O4-·C3H4O2·H2O

  • Mr = 360.34

  • Triclinic, [P \overline 1]

  • a = 4.84800 (1) Å

  • b = 12.4200 (2) Å

  • c = 14.8850 (3) Å

  • [alpha] = 101.010 (1)°

  • [beta] = 92.652 (1)°

  • [gamma] = 94.117 (1)°

  • V = 875.84 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.11 mm-1

  • T = 295 K

  • 0.30 × 0.26 × 0.24 mm

Data collection
  • Bruker Kappa APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS, University of Göttingen, Germany.]) Tmin = 0.967, Tmax = 0.973

  • 14152 measured reflections

  • 14152 independent reflections

  • 10635 reflections with I > 2[sigma](I)

  • Rint = 0.000

Refinement
  • R[F2 > 2[sigma](F2)] = 0.059

  • wR(F2) = 0.204

  • S = 1.07

  • 14152 reflections

  • 264 parameters

  • 3 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.40 e Å-3

  • [Delta][rho]min = -0.25 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O7-H7A...O4 0.84 (1) 2.05 (2) 2.804 (2) 149 (3)
O1-H1...O3i 0.82 1.77 2.5872 (17) 171
N1-H1A...O3ii 0.89 (1) 1.90 (1) 2.7829 (17) 175 (2)
N4-H4C...N2i 0.922 (19) 2.08 (2) 2.995 (2) 175 (16)
N4-H4D...O3ii 0.953 (15) 2.494 (16) 3.295 (2) 142 (12)
N4-H4D...O2iii 0.953 (15) 2.172 (15) 2.850 (2) 127 (12)
N5-H5A...O2iv 0.97 (2) 2.03 (2) 3.001 (2) 175 (17)
N5-H5B...O7v 0.898 (18) 2.031 (18) 2.875 (2) 156 (14)
N6-H6B...N3vi 0.88 (2) 2.17 (2) 3.039 (2) 169 (17)
O7-H7B...O6iv 0.84 (1) 2.17 (2) 2.977 (3) 161 (4)
Symmetry codes: (i) -x+1, -y-1, -z+1; (ii) x-1, y, z; (iii) -x, -y-1, -z+1; (iv) x+1, y, z; (v) -x+2, -y, -z+1; (vi) -x+1, -y, -z+1.

Data collection: APEX2 (Bruker, 2004[Bruker (2004). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2004[Bruker (2004). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK5217 ).


Acknowledgements

The authors wish to acknowledge the SAIF, IIT Madras, for the data collection.

References

Bruker (2004). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Kanagathara, N., Chakkaravarthi, G., Marchewka, M. K., Gunasekaran, S. & Anbalagan, G. (2012). Acta Cryst. E68, o2286.  [CSD] [CrossRef] [details]
Krische, M. J. & Lehn, J. M. (2000). Struct. Bond. 96, 3-29.  [CrossRef] [ChemPort]
Sheldrick, G. M. (1996). SADABS, University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [ChemPort] [details]
Wang, G., Wu, W. & Zhuang, L. (2007). Acta Cryst. E63, m2552-m2553.  [CSD] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, o741  [ doi:10.1107/S1600536813009999 ]

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