Methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3,3-dimethoxypropanoate

In the title compound, C16H17ClN2O5, the dihedral angle between the aromatic rings is 77.36 (4)°. An intramolecular C—H⋯O interaction results in the formation of a planar [r.m.s. deviation = 0.103 (2) Å] five-membered ring, which is oriented at a dihedral angle of 4.84 (4)° with respect to the adjacent benzene ring. In the crystal structure, weak intermolecular C—H⋯π interactions are found.

In the title compound, C 16 H 17 ClN 2 O 5 , the dihedral angle between the aromatic rings is 77.36 (4) . An intramolecular C-HÁ Á ÁO interaction results in the formation of a planar [r.m.s. deviation = 0.103 (2) Å ] five-membered ring, which is oriented at a dihedral angle of 4.84 (4) with respect to the adjacent benzene ring. In the crystal structure, weak intermolecular C-HÁ Á Á interactions are found.

S1. Comment
The title compound can be used as an intermediate in the preparation of azoxystrobin, which is an important fungicide (Bowden & Brown, 1996). We report herein the crystal structure of the title compound, which is of interest to us in the field.
In the molecule of the title compound ( Fig. 1), the bond lengths (Allen et al., 1987) and angles are within normal ranges.

S2. Experimental
The title compound was prepared acording to a literature method (Bowden & Brown, 1996). Crystals suitable for X-ray analysis were obtained by dissolving the title compound in methanol and evaporating the solvent slowly at room temperature for 8 d.

S3. Refinement
H atoms were positioned geometrically with C-H = 0.93, 0.98 and 0.96 Å for aromatic, methine and methyl H atoms, respectively, and constrained to ride on their parent atoms, with U iso (H) = xU eq (C), where x = 1.5 for methyl H and x = 1.2 for all other H atoms.  The molecular structure of the title molecule with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. Hydrogen bond is shown as dashed line. where P = (F o 2 + 2F c 2 )/3 (Δ/σ) max < 0.001 Δρ max = 0.43 e Å −3 Δρ min = −0.45 e Å −3

Special details
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq