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Volume 69 
Part 4 
Page o623  
April 2013  

Received 16 March 2013
Accepted 24 March 2013
Online 28 March 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.004 Å
R = 0.053
wR = 0.123
Data-to-parameter ratio = 14.4
Details
Open access

Ethyl 2-(quinolin-8-yloxy)acetate monohydrate

aDepartment of Studies in Physics, Manasagangotri, University of Mysore, Mysore 570 006, India,bDepartment of Chemistry, Yuvarajas College, University of Mysore, Mysore 570005, India, and cX-ray Crystallography Laboratory, Post-Graduate Department of Physics & Electronics, University of Jammu, Jammu Tawi 180 006, India
Correspondence e-mail: mas@physics.uni-mysore.ac.in

In the title compound, C13H13NO3·H2O, the dihedral angle between the ethyl ester group [C-C-O-C(=O); maximum deviation = 0.003 (2) Å] and the quinoline ring system is 7.94 (12)°. The water solvent molecule is linked to the title molecule via O-H...O and O-H...N hydrogen bonds. In the crystal, molecules are linked by C-H...O hydrogen bonds, forming chains propagating along [100].

Related literature

For related structures see: Sarveswari et al. (2010[Sarveswari, S., Vijayakumar, V., Prasath, R., Narasimhamurthy, T. & Tiekink, E. R. T. (2010). Acta Cryst. E66, o3284.]); Ukrainets et al. (2009[Ukrainets, I. V., Shishkina, S. V., Shishkin, O. V., Davidenko, A. A. & Tkach, A. A. (2009). Acta Cryst. E65, o968.]). For bond-length data, see: Allen et al. (1987[Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1-19.]).

[Scheme 1]

Experimental

Crystal data
  • C13H13NO3·H2O

  • Mr = 249.26

  • Monoclinic, P 21 /n

  • a = 6.9562 (4) Å

  • b = 17.5050 (9) Å

  • c = 10.5304 (6) Å

  • [beta] = 100.124 (5)°

  • V = 1262.30 (12) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.10 mm-1

  • T = 293 K

  • 0.3 × 0.2 × 0.2 mm

Data collection
  • Oxford Diffraction Xcalibur Sapphire3 diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010[Oxford Diffraction (2010). CrysAlis PRO and CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]) Tmin = 0.715, Tmax = 1.000

  • 9808 measured reflections

  • 2478 independent reflections

  • 1448 reflections with I > 2[sigma](I)

  • Rint = 0.051

Refinement
  • R[F2 > 2[sigma](F2)] = 0.053

  • wR(F2) = 0.123

  • S = 1.02

  • 2478 reflections

  • 172 parameters

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

  • [Delta][rho]max = 0.14 e Å-3

  • [Delta][rho]min = -0.19 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1W...O5 0.85 (3) 2.06 (3) 2.907 (3) 172
O1W-H2W...N16 0.92 (3) 1.96 (3) 2.875 (3) 174
C6-H6A...O1Wi 0.97 2.43 3.388 (3) 170
Symmetry code: (i) x-1, y, z.

Data collection: CrysAlis PRO (Oxford Diffraction, 2010[Oxford Diffraction (2010). CrysAlis PRO and CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis RED (Oxford Diffraction, 2010[Oxford Diffraction (2010). CrysAlis PRO and CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]); 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: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2575 ).


Acknowledgements

MK acknowledges the help of Bahubali College of Engineering, Shravanabelagola, for his research work. RK acknowledges the Department of Science & Technology for the single-crystal X-ray diffractometer sanctioned as a National Facility under project No. SR/S2/CMP-47/2003.

References

Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1-19.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Oxford Diffraction (2010). CrysAlis PRO and CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.
Sarveswari, S., Vijayakumar, V., Prasath, R., Narasimhamurthy, T. & Tiekink, E. R. T. (2010). Acta Cryst. E66, o3284.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Ukrainets, I. V., Shishkina, S. V., Shishkin, O. V., Davidenko, A. A. & Tkach, A. A. (2009). Acta Cryst. E65, o968.  [CSD] [CrossRef] [details]


Acta Cryst (2013). E69, o623  [ doi:10.1107/S1600536813008106 ]

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