#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011251
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e343
_journal_page_last  e345
_publ_section_title
;
Two isomeric dideoxynucleosides
;
loop_
_publ_author_name
  'Swenson, Dale C.'
  'Nair, Vasu'
  'Bera, Sanjib'
_chemical_formula_moiety  'C11 H13 N5 O2'
_chemical_formula_sum  'C11 H13 N5 O2'
_chemical_formula_weight  247.26
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  9.727(2)
_cell_length_b  16.632(4)
_cell_length_c  7.104(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1149.3(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  210(2)
_exptl_crystal_density_diffrn  1.429
_diffrn_ambient_temperature  210(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .58625(15)  .93347(8)  .7844(2)  .0263(3) Uani d . 1 . . N
  C2  .51904(18)  .86504(10)  .8226(2)  .0283(4) Uani d . 1 . . C
  H2  .4660  .8657  .9315  .034 Uiso calc R 1 . . H
  N3  .51725(15)  .79598(8)  .7266(2)  .0270(3) Uani d . 1 . . N
  C4  .59144(16)  .80265(9)  .5669(2)  .0216(3) Uani d . 1 . . C
  C5  .66519(17)  .86903(9)  .5073(2)  .0217(4) Uani d . 1 . . C
  C6  .66393(18)  .93680(10)  .6265(2)  .0236(4) Uani d . 1 . . C
  N6  .73670(17) 1.00338(9)  .5930(2)  .0294(3) Uani d . 1 . . N
  H6B  .7335 1.0429  .6710  .035 Uiso calc R 1 . . H
  H6A  .7867 1.0067  .4935  .035 Uiso calc R 1 . . H
  N7  .73282(15)  .85309(8)  .3395(2)  .0252(3) Uani d . 1 . . N
  C8  .69869(17)  .77840(10)  .3012(2)  .0262(4) Uani d . 1 . . C
  H8  .7293  .7512  .1947  .031 Uiso calc R 1 . . H
  N9  .61379(14)  .74447(8)  .43286(19)  .0235(3) Uani d . 1 . . N
  O1'  .70105(12)  .57710(7)  .25746(18)  .0293(3) Uani d . 1 . . O
  C2'  .57703(18)  .57818(10)  .1480(2)  .0248(4) Uani d . 1 . . C
  H2'  .5278  .5273  .1657  .030 Uiso calc R 1 . . H
  C3'  .49360(17)  .64604(10)  .2329(2)  .0232(4) Uani d . 1 . . C
  C4'  .55393(18)  .66314(9)  .4263(2)  .0243(4) Uani d . 1 . . C
  H4'  .4831  .6573  .5235  .029 Uiso calc R 1 . . H
  C5'  .6618(2)  .59661(10)  .4460(2)  .0305(4) Uani d . 1 . . C
  H5'B  .7404  .6155  .5175  .037 Uiso calc R 1 . . H
  H5'A  .6232  .5500  .5089  .037 Uiso calc R 1 . . H
  C6'  .6127(2)  .58823(11)  -.0591(2)  .0293(4) Uani d . 1 . . C
  H6'B  .6746  .5453  -.0963  .035 Uiso calc R 1 . . H
  H6'A  .5294  .5830  -.1332  .035 Uiso calc R 1 . . H
  O6'  .67537(14)  .66326(8)  -.10049(19)  .0331(3) Uani d . 1 . . O
  H6'  .6158  .6964  -.1260  .050(7) Uiso calc R 1 . . H
  C7'  .39301(18)  .68600(11)  .1517(3)  .0327(4) Uani d . 1 . . C
  H7'B  .3667  .6734  .0294  .039 Uiso calc R 1 . . H
  H7'A  .3482  .7269  .2167  .039 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N1  .0311(7)  .0245(7)  .0234(7)  -.0002(6)  -.0004(7)  -.0020(6)
  C2  .0309(8)  .0285(9)  .0254(9)  -.0017(7)  .0050(8)  -.0022(8)
  N3  .0311(7)  .0244(7)  .0255(7)  -.0029(6)  .0051(6)  -.0011(6)
  C4  .0230(8)  .0202(8)  .0216(8)  .0016(6)  -.0027(7)  -.0002(6)
  C5  .0227(8)  .0198(8)  .0228(8)  .0012(6)  -.0027(7)  .0015(7)
  C6  .0258(8)  .0210(8)  .0239(8)  .0012(7)  -.0045(7)  .0018(7)
  N6  .0432(8)  .0210(6)  .0241(7)  -.0063(6)  .0034(7)  -.0031(6)
  N7  .0298(7)  .0214(6)  .0246(7)  -.0035(6)  .0020(6)  .0001(6)
  C8  .0289(9)  .0258(8)  .0240(8)  -.0026(7)  .0035(7)  -.0012(7)
  N9  .0278(7)  .0190(7)  .0236(7)  -.0019(6)  .0022(6)  -.0023(6)
  O1'  .0329(7)  .0295(6)  .0254(6)  .0080(5)  -.0006(5)  -.0001(5)
  C2'  .0297(8)  .0187(7)  .0260(8)  -.0019(7)  -.0001(7)  .0001(7)
  C3'  .0239(8)  .0194(7)  .0262(8)  -.0048(7)  .0035(7)  .0007(7)
  C4'  .0296(9)  .0197(8)  .0234(8)  -.0037(7)  .0037(8)  -.0005(7)
  C5'  .0448(10)  .0219(8)  .0249(8)  .0016(8)  -.0034(8)  .0008(7)
  C6'  .0377(10)  .0248(8)  .0253(8)  -.0002(8)  .0012(8)  -.0029(7)
  O6'  .0363(7)  .0302(7)  .0329(7)  -.0019(6)  .0050(6)  .0053(6)
  C7'  .0297(9)  .0324(9)  .0360(10)  .0018(8)  -.0011(9)  -.0013(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C2 . 1.340(2) yes
  N1 C6 . 1.354(2) yes
  C2 N3 . 1.336(2) yes
  C2 H2 .  .9300 ?
  N3 C4 . 1.349(2) yes
  C4 N9 . 1.375(2) yes
  C4 C5 . 1.383(2) yes
  C5 N7 . 1.387(2) yes
  C5 C6 . 1.410(2) yes
  C6 N6 . 1.336(2) yes
  N6 H6B .  .8600 ?
  N6 H6A .  .8600 ?
  N7 C8 . 1.314(2) yes
  C8 N9 . 1.370(2) yes
  C8 H8 .  .9300 ?
  N9 C4' . 1.473(2) yes
  O1' C5' . 1.430(2) yes
  O1' C2' . 1.435(2) yes
  C2' C3' . 1.515(2) yes
  C2' C6' . 1.521(2) yes
  C2' H2' .  .9800 ?
  C3' C7' . 1.316(2) yes
  C3' C4' . 1.521(2) yes
  C4' C5' . 1.532(2) yes
  C4' H4' .  .9800 ?
  C5' H5'B .  .9700 ?
  C5' H5'A .  .9700 ?
  C6' O6' . 1.420(2) yes
  C6' H6'B .  .9700 ?
  C6' H6'A .  .9700 ?
  O6' H6' .  .8200 ?
  C7' H7'B .  .9300 ?
  C7' H7'A .  .9300 ?