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Volume 69 
Part 11 
Page o1621  
November 2013  

Received 28 July 2013
Accepted 23 September 2013
Online 9 October 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.010 Å
R = 0.059
wR = 0.104
Data-to-parameter ratio = 8.2
Details
Open access

tert-Butyl 2-(6-{2-[2-(4-fluoro­phen­yl)-5-isopropyl-3-phenyl-4-(phenyl­carbamo­yl)pyrrol-1-yl]eth­yl}-2,2-dimethyl-1,3-dioxan-4-yl)acetate

aDepartment of Applied Chemistry, Nanjing College of Chemical Technology, No. 625 Geguan Road, Dachang, Nanjing 210048, People's Republic of China
Correspondence e-mail: adsony05@163.com

The title compound, C40H47FN2O5, crystallizes with two independent but similar mol­ecules in the asymmetric unit. In the crystal, mol­ecules are linked into chains along [100] by inter­molecular N-H...O hydrogen bonds.

Related literature

For applications of the title compound, see: Zhang et al. (2012[Zhang, Z., Mei, G., Fang, Z., Meng, X. & Wu, J. (2012). Patent CN 102766136.]). For the synthesis, see: Zhang et al. (2012[Zhang, Z., Mei, G., Fang, Z., Meng, X. & Wu, J. (2012). Patent CN 102766136.]). For standard bond lengths, 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
  • C40H47FN2O5

  • Mr = 654.79

  • Monoclinic, P 21

  • a = 13.439 (3) Å

  • b = 15.636 (3) Å

  • c = 18.644 (4) Å

  • [beta] = 108.60 (3)°

  • V = 3713.1 (13) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.08 mm-1

  • T = 293 K

  • 0.30 × 0.20 × 0.10 mm

Data collection
  • Enraf-Nonius CAD-4 diffractometer

  • Absorption correction: [psi] scan (North et al., 1968[North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.]) Tmin = 0.976, Tmax = 0.992

  • 7418 measured reflections

  • 7100 independent reflections

  • 3663 reflections with I > 2[sigma](I)

  • Rint = 0.099

  • 3 standard reflections every 200 reflections intensity decay: 1%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.059

  • wR(F2) = 0.104

  • S = 1.00

  • 7100 reflections

  • 865 parameters

  • 1 restraint

  • H-atom parameters constrained

  • [Delta][rho]max = 0.19 e Å-3

  • [Delta][rho]min = -0.22 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N2-H2A...O2i 0.86 2.05 2.899 (7) 168
N4-H4A...O7ii 0.86 2.07 2.914 (7) 168
Symmetry codes: (i) x+1, y, z; (ii) x-1, y, z.

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994[Enraf-Nonius (1994). CAD-4 EXPRESS. Enraf-Nonius, Delft, The Netherlands.]); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995[Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.]); 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: VM2197 ).


Acknowledgements

The authors thank the Center of Test and Analysis, Nanjing University, for support.

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.
Enraf-Nonius (1994). CAD-4 EXPRESS. Enraf-Nonius, Delft, The Netherlands.
Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.  [CrossRef] [IUCr Journals]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Zhang, Z., Mei, G., Fang, Z., Meng, X. & Wu, J. (2012). Patent CN 102766136.


Acta Cryst (2013). E69, o1621  [ doi:10.1107/S160053681302624X ]

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