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2′-Deoxycytidine-N(3)-cyanoborane monohydrate

Publication ,  Journal Article
Singh, P; Zottola, M; Huang, S; Shaw, BR; Pedersen, LG
Published in: Acta Crystallographica Section C Crystal Structure Communications
March 15, 1996
Published version (DOI)

The structure of the title compound, [4-amino-1-(2-deoxy-β-D-ribofuranosyl)-2-oxo-1H-3-pyrimidinio]-(cyano) borate, C10H15BN4O4.H2O, features an interaction of 2.05 (4) Å between an H atom of the -BH2CN group and an H atom of the -NH2 group. The -C≡N group does not lie in the cytosine plane, the N atom being 2.24 Å away from the plane. The cytosine rings are stacked with almost complete overlap along the twofold screw axis with an interplanar separation of 4.03 Å. The sugar is in the 43T puckering mode, the C(5′)-O(5′) bond has the gg conformation and the relative orientation of the sugar and the base is anti.

Duke Scholars

Barbara R. Shaw
Author Barbara R. Shaw Chemistry

Published In

Acta Crystallographica Section C Crystal Structure Communications

DOI

10.1107/S0108270195013412

ISSN

0108-2701

Publication Date

March 15, 1996

Volume

52

Issue

3

Start / End Page

693 / 696

Related Subject Headings

  • Inorganic & Nuclear Chemistry
  • 0399 Other Chemical Sciences
  • 0306 Physical Chemistry (incl. Structural)
  • 0302 Inorganic Chemistry
 

Citation

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Singh, P., Zottola, M., Huang, S., Shaw, B. R., & Pedersen, L. G. (1996). 2′-Deoxycytidine-N(3)-cyanoborane monohydrate. Acta Crystallographica Section C Crystal Structure Communications, 52(3), 693–696. https://doi.org/10.1107/S0108270195013412
Singh, P., M. Zottola, S. Huang, B. R. Shaw, and L. G. Pedersen. “2′-Deoxycytidine-N(3)-cyanoborane monohydrate.” Acta Crystallographica Section C Crystal Structure Communications 52, no. 3 (March 15, 1996): 693–96. https://doi.org/10.1107/S0108270195013412.
Singh P, Zottola M, Huang S, Shaw BR, Pedersen LG. 2′-Deoxycytidine-N(3)-cyanoborane monohydrate. Acta Crystallographica Section C Crystal Structure Communications. 1996 Mar 15;52(3):693–6.
Singh, P., et al. “2′-Deoxycytidine-N(3)-cyanoborane monohydrate.” Acta Crystallographica Section C Crystal Structure Communications, vol. 52, no. 3, Mar. 1996, pp. 693–96. Scopus, doi:10.1107/S0108270195013412.
Singh P, Zottola M, Huang S, Shaw BR, Pedersen LG. 2′-Deoxycytidine-N(3)-cyanoborane monohydrate. Acta Crystallographica Section C Crystal Structure Communications. 1996 Mar 15;52(3):693–696.
Journal cover image

Published In

Acta Crystallographica Section C Crystal Structure Communications

DOI

10.1107/S0108270195013412

ISSN

0108-2701

Publication Date

March 15, 1996

Volume

52

Issue

3

Start / End Page

693 / 696

Related Subject Headings

  • Inorganic & Nuclear Chemistry
  • 0399 Other Chemical Sciences
  • 0306 Physical Chemistry (incl. Structural)
  • 0302 Inorganic Chemistry