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Volume 68 
Part 1 
Page o12  
January 2012  

Received 19 November 2011
Accepted 29 November 2011
Online 3 December 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.004 Å
R = 0.054
wR = 0.151
Data-to-parameter ratio = 13.9
Details
Open access

N-(2,3,4-Trifluorophenyl)pyrrolidine-1-carboxamide

aKey Laboratory of Drug Targeting of the Education Ministry, West China School of Pharmacy, Sichuan University, Chengdu 610041, People's Republic of China
Correspondence e-mail: wyong@scu.edu.cn

In the title compound, C11H11F3N2O, a urea derivative, the best plane through the pyrrole ring makes a dihedral angle of 9.69 (13)° with the benzene ring. The amino H atom is shielded, so that it is not involved in any hydrogen-bonding interactions.

Related literature

For background to this class of compounds, see Zheng et al. (2010[Zheng, Q.-Z., Cheng, K., Zhang, X.-M., Liu, K., Jiao, Q.-C. & Zhu, H.-L. (2010). Eur. J. Med. Chem. 45, 3207-3212.]).

[Scheme 1]

Experimental

Crystal data
  • C11H11F3N2O

  • Mr = 244.22

  • Monoclinic, P 21 /n

  • a = 6.0708 (4) Å

  • b = 24.2124 (15) Å

  • c = 7.4232 (6) Å

  • [beta] = 100.508 (7)°

  • V = 1072.83 (13) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.13 mm-1

  • T = 293 K

  • 0.35 × 0.35 × 0.25 mm

Data collection
  • Oxford Diffraction Xcalibur Eos diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2007[Oxford Diffraction (2007). CrysAlis PRO. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]) Tmin = 0.964, Tmax = 1.000

  • 4465 measured reflections

  • 2190 independent reflections

  • 1374 reflections with I > 2[sigma](I)

  • Rint = 0.018

Refinement
  • R[F2 > 2[sigma](F2)] = 0.054

  • wR(F2) = 0.151

  • S = 1.04

  • 2190 reflections

  • 158 parameters

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

  • [Delta][rho]max = 0.24 e Å-3

  • [Delta][rho]min = -0.22 e Å-3

Data collection: CrysAlis PRO (Oxford Diffraction, 2007[Oxford Diffraction (2007). CrysAlis PRO. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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: OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]); software used to prepare material for publication: OLEX2.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT5716 ).


Acknowledgements

The authors thank the NSFC (81072532) for financial support and Professor Zhihua Mao (Sichuan University) for the X-ray measurements

References

Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.  [ISI] [CrossRef] [ChemPort] [details]
Oxford Diffraction (2007). CrysAlis PRO. Oxford Diffraction Ltd, Abingdon, Oxfordshire, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zheng, Q.-Z., Cheng, K., Zhang, X.-M., Liu, K., Jiao, Q.-C. & Zhu, H.-L. (2010). Eur. J. Med. Chem. 45, 3207-3212.  [ISI] [CrossRef] [ChemPort] [PubMed]


Acta Cryst (2012). E68, o12  [ doi:10.1107/S1600536811051385 ]

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