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- W1508162773 abstract "The structures of the title compounds have been established by X-ray crystallography from diffractometer data. The crystals of the first (I), C8H11 NO2, are monoclinic space group P21/n, with a = 11.266(2), b = 9.638(1), c = 7.500(1) Å, β = 109.16(1)°, Z = 4, Dc = 1.323 g cm−3. The crystals of the second (II), C8H11NOS, are also monoclinic, space group P2,/n, with c = 7.681(1), b = 10.007(1), c = 11.207(1) Å, β = 106.06(1)°, Z = 4, Dc = 1.358 g cm−3. The crystals of the third (III), C8H12NOS, are orthorhombic, space group Pbca, with a = 11.862(8), b = 15.751(8), c = 18.375(8) Å, Z = 16, Dc = 1.325 g cm−3. The structures determined by direct methods have been refined to R = 0.037 for 1343 reflections of I, R = 0.038 for 1605 reflections of II, and R = 0.042 for 2595 of III. The conformations of the hetero rings have been compaired with the related 1-methyl-cis-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzoxazine-2(1H)-thione (IV) [2]. The flexibility of the 2-oxo- and 2-thioxo derivatives of the 1,3-oxazine ring fused with different carbocycles is rather limited. The ring invariably assumes a conformation close to envelope 1E slightly distorted towards half-chair 3H6, which may be attributed to the intrinsic properties of these rings (e.g. the rather short endo C(2)O bond, etc.)." @default.
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- W1508162773 date "1985-10-01" @default.
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- W1508162773 title "X-ray study of the hetero ring flexibility in saturated and partially saturated 3,1-benzoxazin-2-ones and 3,1-benzoxazine-2-thiones [1]" @default.
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- W1508162773 doi "https://doi.org/10.1016/0022-2860(85)85097-3" @default.
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