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Volume 64 
Part 5 
Page o860  
May 2008  

Received 27 March 2008
Accepted 11 April 2008
Online 16 April 2008

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.040
wR = 0.138
Data-to-parameter ratio = 7.5
Details
Open access

3-O-Ethyl-L-ascorbic acid

aNanjing Research Institute for Comprehensive Utilization of Wild Plants, Jiangwangmiaojie 4#, Nanjing 210042, People's Republic of China
Correspondence e-mail: sjinlab@msn.com

In the crystal structure of the title compound, C8H12O6, molecules are linked to each other by O-H...O hydrogen bonding.

Related literature

For general background, see: Nihro et al. (1992[Nihro, Y., Sogawa, S. & Izumi, A. (1992). J. Med. Chem. 35, 1618-1623.]); Satoh et al. (1994[Satoh, T., Niino, Y. & Matsumoto, H. (1994). Jpn Patent JP6228557.]).

[Scheme 1]

Experimental

Crystal data
  • C8H12O6

  • Mr = 204.18

  • Orthorhombic, P 21 21 21

  • a = 4.6690 (9) Å

  • b = 11.939 (2) Å

  • c = 16.794 (3) Å

  • V = 936.2 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.13 mm-1

  • T = 293 (2) K

  • 0.20 × 0.20 × 0.10 mm

Data collection
  • Enraf-Nonius CAD-4 diffractometer

  • Absorption correction: none

  • 1973 measured reflections

  • 1024 independent reflections

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

  • Rint = 0.028

  • 3 standard reflections every 200 reflections intensity decay: none

Refinement
  • R[F2 > 2[sigma](F2)] = 0.040

  • wR(F2) = 0.138

  • S = 1.00

  • 1024 reflections

  • 137 parameters

  • 1 restraint

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

  • [Delta][rho]max = 0.18 e Å-3

  • [Delta][rho]min = -0.26 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O2-H2A...O5i 0.83 (3) 2.06 (3) 2.873 (3) 168 (5)
O5-H5A...O3ii 0.91 (5) 1.90 (4) 2.748 (4) 154 (4)
O6-H6A...O6iii 0.87 (5) 1.87 (5) 2.715 (4) 163 (4)
Symmetry codes: (i) [-x, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (ii) [-x, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (iii) [x-{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1].

Data collection: CAD-4 Software (Enraf-Nonius, 1989[Enraf-Nonius (1989). CAD-4 Software. Enraf-Nonius, Delft, The Netherlands.]); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995[Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.]); 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: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU2411 ).


References

Enraf-Nonius (1989). CAD-4 Software. Enraf-Nonius, Delft, The Netherlands.
Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
Nihro, Y., Sogawa, S. & Izumi, A. (1992). J. Med. Chem. 35, 1618-1623.  [CrossRef] [PubMed] [ChemPort]
Satoh, T., Niino, Y. & Matsumoto, H. (1994). Jpn Patent JP6228557.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2008). E64, o860  [ doi:10.1107/S1600536808009963 ]

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