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Crystal structure determination of 10‐trifluoroacetylphenothiazine
Author(s) -
de Meester Patrice,
Chu Shirley S. C.
Publication year - 1986
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570230455
Subject(s) - chemistry , monoclinic crystal system , crystallography , ring (chemistry) , group (periodic table) , molecule , crystal structure , tricyclic , crystal (programming language) , substituent , phenothiazine , aryl , plane (geometry) , stereochemistry , geometry , organic chemistry , medicine , alkyl , mathematics , computer science , programming language , pharmacology
The structure of the title compound has been determined by single crystal X‐ray methods. The crystals are monoclinic, space group P2 1 /n with four molecules in a cell of dimensions a = 14.365(4), b = 5.942 (2), c = 17.359(3) Å, β = 119.88(2)° and V = 1298.0(6) Å. The structure has been refined by full‐matrix least‐squares to R = 0.043 using 1650 observed reflections. This study shows that the folding angle between the two benzo planes is 131.8(1)°, one of the smallest values observed in phenothiazine derivatives. Also, the trifluoroacetyl group is perpendicular to the plane bisecting the tricyclic ring, in contrast to most 10‐aryl‐substituted phenothiazines where the substituent is approximately parallel to the plane bisecting the tricyclic ring.