The Crystal and Molecular Structure of Ethyl  p ‐Chloro α‐Cyano‐β‐Methyl‐ Cis ‐Cinnamate, C 13 H 12 No 2 Cl | Zendy

Higuchi T. | Zendy; Nagai W. | Zendy; Nakatsu K. | Zendy; Miwa T. | Zendy; Shimada A. | Zendy

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The Crystal and Molecular Structure of Ethyl p ‐Chloro α‐Cyano‐β‐Methyl‐ Cis ‐Cinnamate, C 13 H 12 No 2 Cl

Author(s) -

Higuchi T.,

Nagai W.,

Nakatsu K.,

Miwa T.,

Shimada A.

Publication year - 1972

Publication title -

israel journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.908

H-Index - 54

eISSN - 1869-5868

pISSN - 0021-2148

DOI - 10.1002/ijch.197200028

Subject(s) - chemistry , orthorhombic crystal system , dihedral angle , ring (chemistry) , benzene , steric effects , crystallography , molecule , group (periodic table) , crystal structure , center (category theory) , methyl group , molecular geometry , stereochemistry , bond length , hydrogen bond , organic chemistry

Crystals of ethyl p ‐chloro α ‐cyano‐ β ‐methyl‐ cis ‐cinnamate, C 13 H 12 NO 2 Cl, are orthorhombic, space group Pbcn , with eight molecules per unit cell, a = 17.31, b = 8.68 and c = 17.20 Å. The structure was solved by direct methods and refined subsequently by Fourier techniques. The benzene ring makes a dihedral angle of 60.0° with the ethylenic group. This suggests significant steric effects of the β ‐methyl group and of the carbonyl group on the orientation of the benzene ring. The conformation of the ethylene bond and the carbonyl group around the C α C bond is roughly cisoid and the angle of twist is 16.5°. Nearest‐neighbour >C = C

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