(IUCr) 2-Methylphenyl 4-methylbenzoate

Volume 64
Part 8
Page o1581
August 2008

Received 11 July 2008
Accepted 19 July 2008
Online 23 July 2008

Key indicators
Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.004 Å
R = 0.053
wR = 0.200
Data-to-parameter ratio = 14.0
Details

2-Methylphenyl 4-methylbenzoate

B. Thimme Gowda,^a ^* Sabine Foro,^b K. S. Babitha ^a and Hartmut Fuess ^b

^aDepartment of Chemistry, Mangalore University, Mangalagangotri 574 199, Mangalore, India, and ^bInstitute of Materials Science, Darmstadt University of Technology, Petersenstrasse 23, D-64287 Darmstadt, Germany
Correspondence e-mail: gowdabt@yahoo.com

The conformation of the C=O bond in the title compound 2MP4MBA, C₁₅H₁₄O₂, is anti to the ortho-methyl group in the phenoxy ring. The bond parameters in 2MP4MBA are similar to those in 3-methylphenyl 4-methylbenzoate (3MP4MBA), 4-methylphenyl 4-methylbenzoate (4MP4MBA) and other aryl benzoates. The dihedral angle between the two aromatic rings in 2MP4MBA is 73.04 (8)°.

Related literature

For related literature, see Gowda et al. (2007, 2008); Nayak & Gowda (2008).

Experimental

Crystal data

C₁₅H₁₄O₂
M_r = 226.26
Monoclinic, P 2₁ /c
a = 11.690 (2) Å
b = 9.670 (1) Å
c = 11.478 (2) Å
= 104.50 (2)°
V = 1256.2 (3) Å³
Z = 4
Mo K radiation
= 0.08 mm^-1
T = 299 (2) K
0.50 × 0.46 × 0.20 mm

Data collection

Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ) T_min = 0.968, T_max = 0.989
7861 measured reflections
2529 independent reflections
1385 reflections with I > 2(I)
R_int = 0.021

Refinement

R[F² > 2(F²)] = 0.053
wR(F²) = 0.200
S = 1.04
2529 reflections
181 parameters
H atoms treated by a mixture of independent and constrained refinement
_max = 0.21 e Å^-3
_min = -0.15 e Å^-3

Data collection: CrysAlis CCD (Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ); cell refinement: CrysAlis RED (Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]$ ); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BX2161 ).

Acknowledgements

BTG thanks the Alexander von Humboldt Foundation, Bonn, Germany, for extensions of his research fellowship.

References

Gowda, B. T., Foro, S., Babitha, K. S. & Fuess, H. (2007). Acta Cryst. E63, o3867.
Gowda, B. T., Foro, S., Babitha, K. S. & Fuess, H. (2008). Acta Cryst. E64, o1390.
Nayak, R. & Gowda, B. T. (2008). Z. Naturforsch. Teil A, 63. In the press.
Oxford Diffraction (2007). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

organic compounds