2,2-Dimethyl-5-[(5-methyl­furan-2-yl)methyl­idene]-1,3-dioxane-4,6-dione

Zeng, W.-L.

doi:10.1107/S1600536811002285

Volume 67
Part 2
Page o478
February 2011

Received 9 January 2011
Accepted 15 January 2011
Online 22 January 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R = 0.044
wR = 0.156
Data-to-parameter ratio = 17.4
Details

2,2-Dimethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-dioxane-4,6-dione

Wu-Lan Zeng ^a ^*

^aMicroScale Science Institute, Department of Chemistry and Chemical Engineering, Weifang University, Weifang 261061, People's Republic of China
Correspondence e-mail: wulanzeng@163.com

The asymmetric unit of the title compound, C₁₂H₁₂O₅, contains two independent molecules. In each, the 1,3-dioxane ring adopts an envelope conformation with the dimethyl-substituted C atom forming the flap. The crystal structure is stabilized by weak intermolecular C-HO hydrogen bonds.

Related literature

For related structures, see: Zeng (2010a,b).

Experimental

Crystal data

C₁₂H₁₂O₅
M_r = 236.22
Triclinic, $[P \overline 1]$
a = 8.9590 (18) Å
b = 10.038 (2) Å
c = 13.616 (3) Å
= 92.71 (3)°
= 105.99 (3)°
= 91.67 (3)°
V = 1174.7 (4) Å³
Z = 4
Mo K radiation
= 0.11 mm^-1
T = 293 K
0.20 × 0.16 × 0.12 mm

Data collection

Bruker SMART CCD area-detector diffractometer
11592 measured reflections
5336 independent reflections
3333 reflections with I > 2(I)
R_int = 0.024

Refinement

R[F² > 2(F²)] = 0.044
wR(F²) = 0.156
S = 1.07
5336 reflections
307 parameters
H-atom parameters constrained
_max = 0.31 e Å^-3
_min = -0.30 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
C1B-H1BCO3Bⁱ	0.96	2.48	3.434 (3)	170
C10B-H10AO4Aⁱⁱ	0.93	2.60	3.448 (3)	153
C10A-H10BO1Aⁱⁱⁱ	0.93	2.44	3.343 (2)	163
C2A-H2ABO2A^iv	0.96	2.57	3.524 (3)	170
C1A-H1AAO3B	0.96	2.55	3.496 (3)	170
Symmetry codes: (i) -x, -y+1, -z+1; (ii) -x+1, -y+2, -z+2; (iii) x, y-1, z; (iv) -x-1, -y+2, -z+1.

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5196 ).

References

Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Zeng, W.-L. (2010a). Acta Cryst. E66, o2366.
Zeng, W.-L. (2010b). Acta Cryst. E66, o2943.

organic compounds