Citation:
YE Fei, CHENG Yang, WU Shi-Long, SUN Chang-Ying, FU Ying. Synthesis, Characterization, X-ray Crystal Structure and Safener Activity of Chiral 2-(3-Methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl Acetate[J]. Chinese Journal of Structural Chemistry,
2016, 35(11): 1694-1699.
doi:
10.14102/j.cnki.0254-5861.2011-1218
Synthesis, Characterization, X-ray Crystal Structure and Safener Activity of Chiral 2-(3-Methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl Acetate
摘要:
The new title compound, chiral 2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate, has been synthesized via reduction, cyclization and acylation reaction. The structure of the product has been confirmed by IR, 1H NMR, 13C NMR, LC-MS (ESI) and single-crystal X-ray diffraction. (R)-2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate crystallizes in monoclinic, space group P21/c with a=11.867(2), b=8.4087(2), c=14.325(6) Å, β=117.59(2)°, Z=4, V=1266.9(6) Å3, Dc=1.307 g/cm3, F(000)=528, μ(MoKα)=0.097 mm-1, R=0.0453 and wR=0.1237; (S)-2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate belongs to the triclinic system, space group P1 with a=8.2647(17), b=8.7034(17), c=9.5479(19) Å, α=105.33(3), β=100.95(3), γ=105.14(3)°, Z=2, V=614.1(2) Å3, Dc=1.348 g/cm3, F(000)=264, μ(MoKα)=0.10 mm-1, R=0.0613 and wR=0.1037. Both of the molecules prefer to form crystal packing through C-H…O hydrogen bonds.
English
Synthesis, Characterization, X-ray Crystal Structure and Safener Activity of Chiral 2-(3-Methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl Acetate
Abstract:
The new title compound, chiral 2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate, has been synthesized via reduction, cyclization and acylation reaction. The structure of the product has been confirmed by IR, 1H NMR, 13C NMR, LC-MS (ESI) and single-crystal X-ray diffraction. (R)-2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate crystallizes in monoclinic, space group P21/c with a=11.867(2), b=8.4087(2), c=14.325(6) Å, β=117.59(2)°, Z=4, V=1266.9(6) Å3, Dc=1.307 g/cm3, F(000)=528, μ(MoKα)=0.097 mm-1, R=0.0453 and wR=0.1237; (S)-2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate belongs to the triclinic system, space group P1 with a=8.2647(17), b=8.7034(17), c=9.5479(19) Å, α=105.33(3), β=100.95(3), γ=105.14(3)°, Z=2, V=614.1(2) Å3, Dc=1.348 g/cm3, F(000)=264, μ(MoKα)=0.10 mm-1, R=0.0613 and wR=0.1037. Both of the molecules prefer to form crystal packing through C-H…O hydrogen bonds.
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