#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011252.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_2011252
_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
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
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  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.496(4)
_cell_length_b  18.530(6)
_cell_length_c  7.226(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.81(4)
_cell_angle_gamma  90.00
_cell_volume  1137.5(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.444
_diffrn_ambient_temperature  200(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
  N1A  .0989(5)  .2273(2)  .4457(6)  .0258(10) Uani d . 1 . . N
  C2A  .0726(6)  .2636(3)  .5991(7)  .0252(12) Uani d . 1 . . C
  H2A  -.0315  .2759  .6213  .030 Uiso calc R 1 . . H
  N3A  .1785(5)  .2845(2)  .7261(6)  .0247(10) Uani d . 1 . . N
  C4A  .3318(6)  .2643(3)  .6939(7)  .0200(11) Uani d . 1 . . C
  C5A  .3694(6)  .2257(3)  .5378(7)  .0251(12) Uani d . 1 . . C
  C6A  .2499(6)  .2052(3)  .4085(7)  .0231(11) Uani d . 1 . . C
  N6A  .2740(5)  .1688(3)  .2562(6)  .0302(11) Uani d . 1 . . N
  H6A1  .1964  .1592  .1824  .036 Uiso calc R 1 . . H
  H6A2  .3673  .1544  .2300  .036 Uiso calc R 1 . . H
  N7A  .5308(5)  .2131(3)  .5411(6)  .0266(10) Uani d . 1 . . N
  C8A  .5762(6)  .2462(3)  .6985(8)  .0289(12) Uani d . 1 . . C
  H8A  .6810  .2470  .7375  .035 Uiso calc R 1 . . H
  N9A  .4603(5)  .2787(2)  .7984(6)  .0271(10) Uani d . 1 . . N
  O1'A  -.1319(4)  .34989(19)  .9012(5)  .0296(9) Uani d . 1 . . O
  C2'A  -.0613(6)  .4210(3)  .8949(8)  .0258(12) Uani d . 1 . . C
  H2'A  -.0649  .4425 1.0186  .031 Uiso calc R 1 . . H
  C3'A  .1078(6)  .4056(3)  .8482(7)  .0248(11) Uani d . 1 . . C
  C4'A  .1406(6)  .3271(3)  .8943(7)  .0220(11) Uani d . 1 . . C
  H4'A  .2269  .3236  .9853  .026 Uiso calc R 1 . . H
  C5'A  -.0150(7)  .3042(3)  .9824(9)  .0332(13) Uani d . 1 . . C
  H5'1  -.0377  .2539  .9557  .040 Uiso calc R 1 . . H
  H5'2  -.0103  .3107 1.1156  .040 Uiso calc R 1 . . H
  C6'A  -.1535(7)  .4666(4)  .7644(9)  .0395(15) Uani d . 1 . . C
  H6'1  -.0907  .5081  .7309  .047 Uiso calc R 1 . . H
  H6'2  -.1750  .4392  .6524  .047 Uiso calc R 1 . . H
  O6'A  -.2981(5)  .4909(2)  .8375(7)  .0475(12) Uani d . 1 . . O
  H6'A  -.3457  .4566  .8816  .071 Uiso calc R 1 . . H
  C7'A  .2108(7)  .4513(3)  .7794(8)  .0355(14) Uani d . 1 . . C
  H7'1  .1812  .4987  .7547  .043 Uiso calc R 1 . . H
  H7'2  .3128  .4362  .7555  .043 Uiso calc R 1 . . H
  N1B  .4063(5)  .6152(2)  -.0969(6)  .0232(10) Uani d . 1 . . N
  C2B  .4414(6)  .5805(3)  .0567(7)  .0260(12) Uani d . 1 . . C
  H2B  .5456  .5662  .0729  .031 Uiso calc R 1 . . H
  N3B  .3411(5)  .5634(2)  .1934(6)  .0224(9) Uani d . 1 . . N
  C4B  .1859(6)  .5823(3)  .1631(7)  .0231(11) Uani d . 1 . . C
  C5B  .1393(6)  .6163(3)  -.0006(7)  .0219(11) Uani d . 1 . . C
  N6B  .2215(5)  .6686(3)  -.2885(6)  .0278(11) Uani d . 1 . . N
  H6B1  .2958  .6769  -.3652  .033 Uiso calc R 1 . . H
  H6B2  .1268  .6819  -.3146  .033 Uiso calc R 1 . . H
  C6B  .2525(6)  .6355(3)  -.1323(7)  .0245(11) Uani d . 1 . . C
  N7B  -.0220(5)  .6259(2)  .0036(6)  .0266(10) Uani d . 1 . . N
  C8B  -.0562(6)  .5960(3)  .1669(8)  .0301(13) Uani d . 1 . . C
  H8B  -.1595  .5943  .2076  .036 Uiso calc R 1 . . H
  N9B  .0628(5)  .5683(3)  .2716(6)  .0293(11) Uani d . 1 . . N
  O1'B  .6395(4)  .4786(2)  .3358(5)  .0305(9) Uani d . 1 . . O
  C2'B  .5401(6)  .4157(3)  .3560(8)  .0295(13) Uani d . 1 . . C
  H2'B  .5603  .3933  .4769  .035 Uiso calc R 1 . . H
  C3'B  .3743(6)  .4454(3)  .3489(7)  .0232(11) Uani d . 1 . . C
  C4'B  .3857(6)  .5270(3)  .3681(7)  .0265(12) Uani d . 1 . . C
  H4'B  .3172  .5434  .4676  .032 Uiso calc R 1 . . H
  C5'B  .5577(6)  .5363(3)  .4267(8)  .0293(12) Uani d . 1 . . C
  H5'3  .5975  .5828  .3874  .035 Uiso calc R 1 . . H
  H5'4  .5698  .5325  .5601  .035 Uiso calc R 1 . . H
  O6'B  .5338(4)  .3902(2)  .0311(5)  .0322(9) Uani d . 1 . . O
  H6'B  .5062  .3566  -.0359  .048 Uiso calc R 1 . . H
  C6'B  .5784(7)  .3634(3)  .2055(8)  .0324(13) Uani d . 1 . . C
  H6'3  .6907  .3538  .2075  .039 Uiso calc R 1 . . H
  H6'4  .5242  .3182  .2277  .039 Uiso calc R 1 . . H
  C7'B  .2417(7)  .4077(3)  .3349(8)  .0346(13) Uani d . 1 . . C
  H7'3  .2453  .3576  .3283  .042 Uiso calc R 1 . . H
  H7'4  .1452  .4314  .3316  .042 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
  N1A  .020(2)  .015(2)  .042(3)  -.0003(18)  .0022(19)  -.002(2)
  C2A  .022(3)  .018(3)  .036(3)  .001(2)  .001(2)  -.002(2)
  N3A  .020(2)  .015(2)  .039(3)  .0030(17)  .0052(19)  -.003(2)
  C4A  .022(2)  .012(2)  .026(3)  .002(2)  .002(2)  .003(2)
  C5A  .026(3)  .018(3)  .031(3)  -.002(2)  .001(2)  .000(2)
  C6A  .025(3)  .010(2)  .034(3)  -.001(2)  .002(2)  .001(2)
  N6A  .022(2)  .030(3)  .038(3)  .001(2)  .000(2)  -.011(2)
  N7A  .016(2)  .028(3)  .036(2)  .0011(19)  .0051(18)  .000(2)
  C8A  .024(3)  .025(3)  .038(3)  .000(2)  -.001(2)  -.006(3)
  N9A  .023(2)  .024(2)  .035(2)  .0000(19)  .0008(19)  -.009(2)
  O1'A  .0224(18)  .0176(19)  .049(2)  .0016(16)  .0079(16)  -.0008(18)
  C2'A  .029(3)  .012(3)  .036(3)  .003(2)  .004(2)  -.001(2)
  C3'A  .029(3)  .013(3)  .033(3)  .003(2)  .003(2)  -.004(2)
  C4'A  .020(3)  .015(3)  .031(3)  .002(2)  .006(2)  -.004(2)
  C5'A  .033(3)  .022(3)  .045(3)  .007(2)  .011(3)  -.003(3)
  C6'A  .032(3)  .036(4)  .050(4)  .011(3)  .006(3)  .003(3)
  O6'A  .035(2)  .036(3)  .072(3)  .016(2)  .015(2)  .022(3)
  C7'A  .045(3)  .014(3)  .048(4)  -.005(2)  .017(3)  -.004(3)
  N1B  .017(2)  .017(2)  .035(2)  -.0011(18)  .0011(18)  .007(2)
  C2B  .016(2)  .024(3)  .039(3)  .000(2)  .004(2)  -.001(3)
  N3B  .020(2)  .017(2)  .031(2)  .0054(18)  .0039(17)  .003(2)
  C4B  .020(2)  .020(3)  .029(3)  -.005(2)  .002(2)  .000(2)
  C5B  .020(3)  .013(2)  .033(3)  -.002(2)  .001(2)  -.003(2)
  N6B  .016(2)  .031(3)  .037(3)  .0018(19)  .0047(19)  .011(2)
  C6B  .024(3)  .016(3)  .034(3)  -.006(2)  .005(2)  -.003(2)
  N7B  .020(2)  .019(2)  .041(3)  .0007(18)  .0016(19)  .004(2)
  C8B  .017(2)  .030(3)  .043(3)  -.001(2)  .008(2)  -.001(3)
  N9B  .022(2)  .023(2)  .044(3)  .004(2)  .008(2)  .005(2)
  O1'B  .0248(19)  .0212(19)  .046(2)  .0030(16)  .0038(16)  -.0025(18)
  C2'B  .031(3)  .016(3)  .041(3)  .006(2)  -.004(2)  .010(3)
  C3'B  .026(3)  .016(2)  .027(3)  .001(2)  .005(2)  .001(2)
  C4'B  .028(3)  .023(3)  .028(3)  .007(2)  .001(2)  -.001(2)
  C5'B  .030(3)  .020(3)  .038(3)  .004(2)  -.002(2)  -.002(2)
  O6'B  .032(2)  .024(2)  .041(2)  -.0012(17)  .0007(17)  -.0058(18)
  C6'B  .032(3)  .019(3)  .046(3)  .004(2)  .003(3)  -.002(3)
  C7'B  .028(3)  .030(3)  .046(3)  -.003(2)  .000(3)  .005(3)
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
  N1A C2A . 1.318(7) yes
  N1A C6A . 1.377(7) yes
  C2A N3A . 1.333(7) yes
  C2A H2A .  .9300 ?
  N3A C4A . 1.379(6) yes
  N3A C4'A . 1.489(6) yes
  C4A N9A . 1.345(7) yes
  C4A C5A . 1.377(7) yes
  C5A N7A . 1.391(7) yes
  C5A C6A . 1.421(7) yes
  C6A N6A . 1.310(7) yes
  N6A H6A1 .  .8600 ?
  N6A H6A2 .  .8600 ?
  N7A C8A . 1.343(7) yes
  C8A N9A . 1.369(7) yes
  C8A H8A .  .9300 ?
  O1'A C5'A . 1.425(7) yes
  O1'A C2'A . 1.448(6) yes
  C2'A C6'A . 1.482(8) yes
  C2'A C3'A . 1.507(7) yes
  C2'A H2'A .  .9800 ?
  C3'A C7'A . 1.321(8) yes
  C3'A C4'A . 1.516(7) yes
  C4'A C5'A . 1.535(8) yes
  C4'A H4'A .  .9800 ?
  C5'A H5'1 .  .9700 ?
  C5'A H5'2 .  .9700 ?
  C6'A O6'A . 1.417(7) yes
  C6'A H6'1 .  .9700 ?
  C6'A H6'2 .  .9700 ?
  O6'A H6'A .  .8200 ?
  C7'A H7'1 .  .9300 ?
  C7'A H7'2 .  .9300 ?
  N1B C2B . 1.314(7) yes
  N1B C6B . 1.380(6) yes
  C2B N3B . 1.351(7) yes
  C2B H2B .  .9300 ?
  N3B C4B . 1.379(6) yes
  N3B C4'B . 1.476(7) yes
  C4B N9B . 1.341(7) yes
  C4B C5B . 1.392(8) yes
  C5B N7B . 1.383(7) yes
  C5B C6B . 1.408(7) yes
  N6B C6B . 1.308(7) yes
  N6B H6B1 .  .8600 ?
  N6B H6B2 .  .8600 ?
  N7B C8B . 1.339(7) yes
  C8B N9B . 1.355(7) yes
  C8B H8B .  .9300 ?
  O1'B C5'B . 1.440(7) yes
  O1'B C2'B . 1.447(7) yes
  C2'B C6'B . 1.497(8) yes
  C2'B C3'B . 1.512(8) yes
  C2'B H2'B .  .9800 ?
  C3'B C7'B . 1.328(8) yes
  C3'B C4'B . 1.522(8) yes
  C4'B C5'B . 1.526(7) yes
  C4'B H4'B .  .9800 ?
  C5'B H5'3 .  .9700 ?
  C5'B H5'4 .  .9700 ?
  O6'B C6'B . 1.402(7) yes
  O6'B H6'B .  .8200 ?
  C6'B H6'3 .  .9700 ?
  C6'B H6'4 .  .9700 ?
  C7'B H7'3 .  .9300 ?
  C7'B H7'4 .  .9300 ?