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Volume 68 
Part 11 
Page o3098  
November 2012  

Received 12 July 2012
Accepted 28 September 2012
Online 10 October 2012

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.003 Å
R = 0.045
wR = 0.131
Data-to-parameter ratio = 17.2
Details
Open access

Methyl 2-(3,5-dinitrobenzamido)-3-methylbutanoate

aCollege of Pharmacy, Henan University of Traditional Chinese Medicine, Zhengzhou, 450008, People's Republic of China, and bSchool of Civil Engineering and Communication, North China University of Water Source and Electric Power, Zhengzhou 450011, People's Republic of China
Correspondence e-mail: li96052122@126.com

In the title compound, C13H15N3O7, the dihedral angle between the amide plane (r.m.s. deviation = 0.008 Å) and the benzene ring is 33.2 (2)°. In the crystal, molecules are connected by N-H...O=C hydrogen bonds, forming a chain along the b-axis direction.

Related literature

For the biological activity of related compounds, see: Sykes et al. (1999[Sykes, B. M., Atwell, G. J., Hogg, A., Wilson, W. R., O'Connor, C. J. & Denny, W. A. (1999). J. Med. Chem. 42, 346-355.]).

[Scheme 1]

Experimental

Crystal data
  • C13H15N3O7

  • Mr = 325.28

  • Orthorhombic, P 21 21 21

  • a = 7.060 (2) Å

  • b = 9.412 (3) Å

  • c = 23.321 (6) Å

  • V = 1549.8 (7) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.12 mm-1

  • T = 296 K

  • 0.43 × 0.32 × 0.30 mm

Data collection
  • Bruker APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.660, Tmax = 0.746

  • 9197 measured reflections

  • 3580 independent reflections

  • 3003 reflections with I > 2[sigma](I)

  • Rint = 0.023

Refinement
  • R[F2 > 2[sigma](F2)] = 0.045

  • wR(F2) = 0.131

  • S = 1.03

  • 3580 reflections

  • 208 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.20 e Å-3

  • [Delta][rho]min = -0.18 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N5-H5A...O5i 0.86 2.12 2.949 (2) 161
Symmetry code: (i) [-x+2, y+{\script{1\over 2}}, -z+{\script{1\over 2}}].

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: KP2434 ).


Acknowledgements

The author thanks North China University of Water Source and Electric Power for supporting this study.

References

Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Sykes, B. M., Atwell, G. J., Hogg, A., Wilson, W. R., O'Connor, C. J. & Denny, W. A. (1999). J. Med. Chem. 42, 346-355.  [ISI] [CrossRef] [ChemPort] [PubMed]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2012). E68, o3098  [ doi:10.1107/S1600536812040895 ]

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