Crystals 2011, 1(4), 229-235; doi:10.3390/cryst1040229
Article

The Crystal and Molecular Structure of (2Z)-2-[3-(4-Methoxybenzoyl)-4,4-dimethyl-1,2-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone

Received: 14 September 2011; in revised form: 20 October 2011 / Accepted: 28 October 2011 / Published: 31 October 2011
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: The crystal and molecular structure of the title compound, viz., (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,2,-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone (4), is reported. Compound 4 crystallises from toluene/hexanes mixtures in the P21/c space group with eight molecules in the unit cell. The unit cell parameters are: a = 20.9410(11) Å, b = 8.7523(5) Å, c = 21.2291(9) Å; β = 93.529(3)° and V = 3883.5(3) Å3. There are two structurally distinct molecules of 4 found in the solid-state which differ primarily in terms of the observed torsion angles and the overall intramolecular spacing between the aromatic groups. Bond lengths and angles of this tertiary amide are otherwise typical. This is the first crystallographically characterised example of this class of oxazoline precursors, which have previously found application in the syntheses of other heterocycles. Density functional theory (b3lyp 6-311++G** level of sophistication) has likewise been applied to estimate the gas-phase structure of the title compound.
Keywords: oxazoline; X-ray crystal structure; tertiary amide; ketone; azole; oxazole; DFT
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MDPI and ACS Style

Petrov, A.; Jones, R.C.; Vaughan, D.G.; Lough, A.J.; Gossage, R.A. The Crystal and Molecular Structure of (2Z)-2-[3-(4-Methoxybenzoyl)-4,4-dimethyl-1,2-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone. Crystals 2011, 1, 229-235.

AMA Style

Petrov A, Jones RC, Vaughan DG, Lough AJ, Gossage RA. The Crystal and Molecular Structure of (2Z)-2-[3-(4-Methoxybenzoyl)-4,4-dimethyl-1,2-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone. Crystals. 2011; 1(4):229-235.

Chicago/Turabian Style

Petrov, Anna; Jones, Roderick C.; Vaughan, Douglas G.; Lough, Alan J.; Gossage, Robert A. 2011. "The Crystal and Molecular Structure of (2Z)-2-[3-(4-Methoxybenzoyl)-4,4-dimethyl-1,2-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone." Crystals 1, no. 4: 229-235.

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