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Volume 69 
Part 4 
Page o553  
April 2013  

Received 17 February 2013
Accepted 5 March 2013
Online 16 March 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.034
wR = 0.085
Data-to-parameter ratio = 21.5
Details
Open access

4-Bromo-2-(diethoxymethyl)phenyl benzoate

aDepartment of Physics, Presidency College, Chennai 600 005, India, and bAsthagiri Herbal Research Foundation, Perungudi, Chennai 600 096, India
Correspondence e-mail: aravindhanpresidency@gmail.com

In the title compound, C18H19BrO4, the aromatic rings enclose a dihedral angle of 81.9 (7)°. There are no short directional contacts in the crystal structure.

Related literature

For the biological activity of ester derivatives, see: Bi et al. (2012[Bi, Y., Xu, J., Sun, F., Wu, X., Ye, W., Sun, Y. & Huang, W. (2012). Molecules, 17, 8832-8841.]); Bartzatt et al. (2004[Bartzatt, R., Cirillo, S. L. & Cirillo, J. D. (2004). Physiol. Chem. Phys. Med. NMR, 36, 85-94.]); Anadu et al. (2006[Anadu, N. O., Davisson, V. J. & Cushman, M. (2006). J. Med. Chem. 49, 3897-3905.]).

[Scheme 1]

Experimental

Crystal data
  • C18H19BrO4

  • Mr = 379.24

  • Triclinic, [P \overline 1]

  • a = 8.2662 (8) Å

  • b = 9.6378 (10) Å

  • c = 11.6224 (13) Å

  • [alpha] = 99.927 (5)°

  • [beta] = 93.700 (5)°

  • [gamma] = 101.178 (5)°

  • V = 890.16 (16) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 2.33 mm-1

  • T = 293 K

  • 0.35 × 0.30 × 0.25 mm

Data collection
  • Bruker Kappa APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker 2004[Bruker (2004). APEX2, SAINT, XPREP and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.497, Tmax = 0.594

  • 16152 measured reflections

  • 4493 independent reflections

  • 3037 reflections with I > 2[sigma](I)

  • Rint = 0.035

Refinement
  • R[F2 > 2[sigma](F2)] = 0.034

  • wR(F2) = 0.085

  • S = 1.01

  • 4493 reflections

  • 209 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.46 e Å-3

  • [Delta][rho]min = -0.42 e Å-3

Data collection: APEX2 (Bruker, 2004[Bruker (2004). APEX2, SAINT, XPREP and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: APEX2 and SAINT (Bruker, 2004[Bruker (2004). APEX2, SAINT, XPREP and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT and XPREP (Bruker, 2004[Bruker (2004). APEX2, SAINT, XPREP and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); 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: BT6892 ).


Acknowledgements

SA thanks the UGC, India, for financial support

References

Anadu, N. O., Davisson, V. J. & Cushman, M. (2006). J. Med. Chem. 49, 3897-3905.  [ISI] [CrossRef] [PubMed] [ChemPort]
Bartzatt, R., Cirillo, S. L. & Cirillo, J. D. (2004). Physiol. Chem. Phys. Med. NMR, 36, 85-94.  [PubMed] [ChemPort]
Bi, Y., Xu, J., Sun, F., Wu, X., Ye, W., Sun, Y. & Huang, W. (2012). Molecules, 17, 8832-8841.  [CrossRef] [ChemPort] [PubMed]
Bruker (2004). APEX2, SAINT, XPREP and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]


Acta Cryst (2013). E69, o553  [ doi:10.1107/S1600536813006351 ]

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