Acta Crystallographica Section C

Crystal Structure Communications

Volume 65, Part 8 (August 2009)

organic compounds

fa3197 scheme

Acta Cryst. (2009). C65, o423-o430 [ doi:10.1107/S0108270109028017 ]

Eight 7-benzyl-3-tert-butyl-1-phenylpyrazolo[3,4-d]oxazines, encompassing structures containing no intermolecular hydrogen bonds, and hydrogen-bonded structures in one, two or three dimensions

J. C. Castillo, R. Abonía, J. Cobo and C. Glidewell

Abstract: 7-Benzyl-3-tert-butyl-1-phenyl-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₂H₂₅N₃O, (I), and 3-tert-butyl-7-(4-methylbenzyl)-1-phenyl-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₃H₂₇N₃O, (II), are isomorphous in the space group P2₁, and molecules are linked into chains by C-HO hydrogen bonds. In each of 3-tert-butyl-7-(4-methoxybenzyl)-1-phenyl-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₃H₂₇N₃O₂, (III), which has cell dimensions rather similar to those of (I) and (II), also in P2₁, and 3-tert-butyl-1-phenyl-7-[4-(trifluoromethyl)benzyl]-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₃H₂₄F₃N₃O, (IV), there are no direction-specific interactions between the molecules. In 3-tert-butyl-7-(4-nitrobenzyl)-1-phenyl-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₂H₂₄N₄O₃, (V), a combination of C-HO and C-HN hydrogen bonds links the molecules into complex sheets. There are no direction-specific interactions between the molecules of 3-tert-butyl-7-(2,3-dimethoxybenzyl)-1-phenyl-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₄H₂₉N₃O₃, (VI), but a three-dimensional framework is formed in 3-tert-butyl-7-(3,4-methylenedioxybenzyl)-1-phenyl-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₃H₂₅N₃O₃, (VII), by a combination of C-HO, C-HN and C-H [pi] (arene) hydrogen bonds, while a combination of C-HO and C-H [pi] (arene) hydrogen bonds links the molecules of 3-tert-butyl-1-phenyl-7-(3,4,5-trimethoxybenzyl)-6,7-dihydro-1H,4H-pyrazolo[3,4-d][1,3]oxazine, C₂₅H₃₁N₃O₄, (VIII), into complex sheets. In each compound, the oxazine ring adopts a half-chair conformation, while the orientations of the pendent phenyl and tert-butyl substituents relative to the pyrazolo[3,4-d]oxazine unit are all very similar.

Formula: C₂₂H₂₅N₃O, C₂₃H₂₇N₃O, C₂₃H₂₇N₃O₂, C₂₃H₂₄F₃N₃O, C₂₂H₂₄N₄O₃, C₂₄H₂₉N₃O₃, C₂₃H₂₅N₃O₃ and C₂₅H₃₁N₃O₄


	Structure factor file (CIF format) (113.2 kbytes) [ doi:10.1107/S0108270109028017/fa3197Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (216.4 kbytes) [ doi:10.1107/S0108270109028017/fa3197Vsup6.hkl ] Contains datablock V

	Structure factor file (CIF format) (114.2 kbytes) [ doi:10.1107/S0108270109028017/fa3197IIsup3.hkl ] Contains datablock II

	Structure factor file (CIF format) (118.5 kbytes) [ doi:10.1107/S0108270109028017/fa3197IIIsup4.hkl ] Contains datablock III

	Structure factor file (CIF format) (225.4 kbytes) [ doi:10.1107/S0108270109028017/fa3197IVsup5.hkl ] Contains datablock IV

	Structure factor file (CIF format) (125.7 kbytes) [ doi:10.1107/S0108270109028017/fa3197VIsup7.hkl ] Contains datablock VI

	Structure factor file (CIF format) (225.0 kbytes) [ doi:10.1107/S0108270109028017/fa3197VIIsup8.hkl ] Contains datablock VII

	Structure factor file (CIF format) (243.4 kbytes) [ doi:10.1107/S0108270109028017/fa3197VIIIsup9.hkl ] Contains datablock VIII

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