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Studies in molecular structure, symmetry and conformation I

Crystal and molecular structure of 1-aminocyclooctane carboxylic acid hydrobromide

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Abstract

Crystals of 1-aminocyclooctanecarboxylic acid hydrobromide are orthorhombic, witha= 26·026,b=7·087,c= 6·149,Z= 4 and space groupP212121.The structure was solved in projections by direct methods and later refined with three-dimensional data using a full-matrix least-squares treatment. All hydrogen atoms were located from a difference Fourier and the finalRfactor for the 1128 observed reflections was 8·62 %. The molecules are held together by a series of hydrogen bonds in a three-dimensional network. A detailed discussion of the intramolecular and the intermolecular features of the structure is presented. The cyclooctane ring is found to exist in theboat-chair conformation.

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Authors and Affiliations

  1. Centre of Advanced Study in Physics, University of Madras, Madras-25, India

    T. Srikrishnan & R. Srinivasan

  2. Biophysics Research Division, University of Michigan, Ann Arbor, USA

    R. Zand

Authors
  1. T. Srikrishnan
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  2. R. Srinivasan
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  3. R. Zand
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Additional information

Contribution No. 304 from the Centre of Advanced Study in Physics, University of Madras, Madras-25, India.

Our thanks are due to Dr K. Venkatesan for valuable discussions and to Professor G. N. Ramachandran for his keen interest. The refinement of the structure was carried out at first using the G. A. Mair's program for IBM 1620 and later using the full-matrix least-squares program (Program LALS) of Gantzel, Sparks and Trueblood, modified by Braenden, Zalkin and by Lundgren and Liminga in Uppsala for CDC 3690. The authors would like to record their thanks to these individuals for making their programs available. Thanks are due also to the authorities of the Tata Institute of Fundamental Research, Bombay and the Fundamental Engineering Research Establishment, Madras for making available computer facilities. One of us (T.S.) is grateful to the University of Madras and the Council of Scientific and Industrial Research, India for financial assistance. This work was supported in part by a grant to R. Zand from the National Institute of Neurological Diseases and Stroke, National Institutes of Health.

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Srikrishnan, T., Srinivasan, R. & Zand, R. Studies in molecular structure, symmetry and conformation I. Journal of Crystal and Molecular Structure 1, 199–212 (1971). https://doi.org/10.1007/BF01198532

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