Open AccessPowder study of N ‐[2‐(4‐hydroxy‐2‐oxo‐2,3‐dihydro‐1,3‐benzothiazol‐7‐yl)ethyl]‐3‐[2‐(2‐naphthalen‐1‐ylethoxy)ethylsulfonyl]propylaminium benzoate
Author(s) -
Johnston Andrea,
Florence Alastair J.,
Shankland Kenneth,
Markvardsen Anders,
Shankland Norman,
Steele Gerald,
Cosgrove Stephen D.
Publication year - 2004
Publication title -
acta crystallographica section e
Language(s) - English
Resource type - Journals
ISSN - 1600-5368
DOI - 10.1107/s1600536804021105
Subject(s) - rietveld refinement , powder diffraction , annealing (glass) , crystallography , ion , crystal structure , diffraction , chemistry , materials science , physics , organic chemistry , optics , metallurgy
The crystal structure of the title compound, C 26 H 31 N 2 O 5 S 2 + ·C 7 O 2 H 5 − , also known as AR‐C69457CC, was solved by simulated annealing from laboratory X‐ray powder diffraction data collected at room temperature to 2.1 Å resolution. Subsequent Rietveld refinement yielded an R wp of 0.038 and site‐occupancy factors for the disordered anion components of 0.5.