Methyl (2S,6S:2R,6R)-6-(2-Cyanoethyl)-4,6-dimethyl-2-morpholineacetate

The morpholine ring of the title compound, C12H20N2O3, adopts a chair conformation with an equatorial (methoxycarbonyl)methyl group. The cyanoethyl and (methoxycarbonyl)methyl groups are trans with respect to each other. The global minimum conformation, as computed by PCMODEL [Gajewski & Gilbert...

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Veröffentlicht in:	Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 1995-05, Vol.51 (5), p.980-982
Hauptverfasser:	Sun, G., Fronczek, F. R., Gandour, R. D.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Phenomena Chemistry, Physical Computer Simulation Condensed matter: structure, mechanical and thermal properties Crystallization Crystallography, X-Ray Exact sciences and technology Heterocyclic compounds Models, Molecular Molecular Conformation Morpholines - chemistry Organic compounds Physics Stereoisomerism Structure of solids and liquids crystallography Structure of specific crystalline solids
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Beschreibung
Zusammenfassung:	The morpholine ring of the title compound, C12H20N2O3, adopts a chair conformation with an equatorial (methoxycarbonyl)methyl group. The cyanoethyl and (methoxycarbonyl)methyl groups are trans with respect to each other. The global minimum conformation, as computed by PCMODEL [Gajewski & Gilbert (1992). Molecular Modeling Package. Version 4.0], of the title compound agrees with that observed in the crystal. In the crystal, the torsion angles (N identical to)C-CH2-CH2-C(O), (N identical to C)CH2-CH2-C-O, O-CH-CH2-C(OOCH3) and (O)CH-CH2-C(O)-O(CH3) have values -170.0 (1), -45.9 (2), -71.6 (2) and 142.8 (1) degrees, respectively.
ISSN:	0108-2701 1600-5759
DOI:	10.1107/S0108270194003604