The structures of ethyl 1,2,2-tricyano-3,3-dimethylcyclopropane-1-carboxylate and ethyl 2',3,3'-tricyanocyclohexanespirocyclopropane-2'-carboxylate

Ramasubbu, N. ; Rajaram, J. ; Venkatesan, K. (1982) The structures of ethyl 1,2,2-tricyano-3,3-dimethylcyclopropane-1-carboxylate and ethyl 2',3,3'-tricyanocyclohexanespirocyclopropane-2'-carboxylate Acta Crystallographica - Section B: Structural Crystallography & Crystal Chemistry, 38 (1). pp. 196-199. ISSN 0567-7408

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Official URL: http://scripts.iucr.org/cgi-bin/paper?a20816

Related URL: http://dx.doi.org/10.1107/S0567740882002362

Abstract

The crystal and molecular structures of C11H1IN302 (I) and C14H15N302 (II) have been determined by direct methods using three-dimensional X-ray diffractometer data. Crystals of (I) are orthorhombic, space group Pna21, with a=14.662 (6), b=10.492 (5), c=7.375 (3) Å , Z=4, V=1134.5 Å3, DO=1.25 (by flotation), De=1.269 Mg m-3, μ(MoKα)=0.085 mm-1. Crystals of (II) are monoclinic, space group P21/a, with a=7.886 (5), b=22.011 (8), c=8.100 (3) Å, β=103.12 (5)°, Z=4, V =1369.2 Å3, DO=1.23 (by flotation), De=1.255 Mg m-3, μ (MoKα=0.080 mm-1. Least-squares full-matrix refinement based on 782 (I) and 1400 independent reflections (II) converged at R=0.040 (I) and 0.042 (II). The effect of electron-withdrawing substituents on the geometry of the cyclopropane ring is discussed.

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