#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006145.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_2006145
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_publ_section_title
;
First Example of a Crystalline Urazole Nucleoside with an
L-Configured Sugar.  (1S,2S)-Urazole \a-L-Pyranosyl-2-deoxyriboside
;
loop_
_publ_author_name
 'Robinson, Paul D.'
 'Kolb, Vera M.'
 'Colloton, Patricia A.'
 'Meyers, Cal Y.'
_chemical_formula_moiety  'C7 H11 N3 O5'
_chemical_formula_sum  'C7 H11 N3 O5'
_chemical_formula_weight  217.19
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
_cell_length_a  8.5400(11)
_cell_length_b  5.2249(14)
_cell_length_c  10.2686(8)
_cell_angle_alpha  90.00
_cell_angle_beta  97.191(8)
_cell_angle_gamma  90.00
_cell_volume  454.59(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.587
_diffrn_ambient_temperature  296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 N1  .7314(2)  -.0281(3)  .77402(13)  .0312(3) Uani d . 1 . N
 N2  .7370(2)  -.2041(4)  .66960(14)  .0328(3) Uani d . 1 . N
 C3  .8609(2)  -.3667(4)  .7033(2)  .0347(4) Uani d . 1 . C
 N4  .9118(2)  -.3177(4)  .83454(14)  .0374(4) Uani d . 1 . N
 C5  .8330(2)  -.1149(4)  .8794(2)  .0311(3) Uani d . 1 . C
 O6  .8460(2)  -.0263(4)  .99043(12)  .0428(4) Uani d . 1 . O
 O7  .9129(2)  -.5222(4)  .63293(14)  .0517(4) Uani d . 1 . O
 C1'  .5826(2)  .0858(3)  .7927(2)  .0288(3) Uani d . 1 . C
 C2'  .5048(2)  .2162(4)  .6695(2)  .0309(3) Uani d . 1 . C
 C3'  .3503(2)  .3340(3)  .6993(2)  .0295(3) Uani d . 1 . C
 C4'  .2452(2)  .1301(4)  .7488(2)  .0334(3) Uani d . 1 . C
 C5'  .3364(2)  -.0070(4)  .8644(2)  .0364(4) Uani d . 1 . C
 O6'  .48370(14)  -.1100(2)  .83395(12)  .0313(3) Uani d . 1 . O
 O7'  .2752(2)  .4548(3)  .58403(13)  .0391(3) Uani d . 1 . O
 O8'  .1948(2)  -.0540(3)  .65050(15)  .0428(3) Uani d . 1 . O
 H1'  .6009(2)  .2138(3)  .8626(2)  .035 Uiso calc R 1 . H
 H2'a  .4846(2)  .0926(4)  .5990(2)  .037 Uiso calc R 1 . H
 H2'b  .5736(2)  .3482(4)  .6423(2)  .037 Uiso calc R 1 . H
 H3'  .3737(2)  .4639(3)  .7679(2)  .035 Uiso calc R 1 . H
 H4'  .1524(2)  .2125(4)  .7776(2)  .040 Uiso calc R 1 . H
 H5'a  .3571(2)  .1117(4)  .9372(2)  .044 Uiso calc R 1 . H
 H5'b  .2722(2)  -.1452(4)  .8920(2)  .044 Uiso calc R 1 . H
 H2  .729(3) -.134(6) .588(2) .045(7) Uiso d . 1 . H
 H4  .984(3) -.399(7) .884(2) .044(6) Uiso d . 1 . H
 H7'  .249(4) .595(9) .591(3) .062(9) Uiso d . 1 . H
 H8'  .140(4) .006(7) .590(3) .063(9) Uiso d . 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  .0290(6)  .0371(8)  .0249(6)  .0008(6)  -.0069(4)  -.0018(6)
 N2  .0325(6)  .0409(8)  .0227(6)  .0053(6)  -.0058(5)  -.0020(6)
 C3  .0281(7)  .0446(10)  .0296(7)  .0032(7)  -.0035(6)  .0011(8)
 N4  .0308(6)  .0502(10)  .0280(7)  .0083(7)  -.0091(5)  .0032(7)
 C5  .0242(6)  .0401(9)  .0265(7)  -.0061(6)  -.0066(5)  .0023(7)
 O6  .0376(6)  .0592(9)  .0277(6)  -.0056(7)  -.0109(5)  -.0062(7)
 O7  .0454(7)  .0649(11)  .0425(7)  .0215(8)  -.0035(6)  -.0083(8)
 C1'  .0315(7)  .0265(7)  .0262(7)  -.0007(6)  -.0051(5)  .0011(6)
 C2'  .0329(7)  .0288(7)  .0294(7)  .0004(6)  -.0023(6)  .0059(6)
 C3'  .0421(8)  .0196(7)  .0245(6)  .0053(6)  -.0049(6)  -.0013(5)
 C4'  .0344(7)  .0290(8)  .0363(8)  .0073(7)  .0025(6)  .0014(7)
 C5'  .0379(8)  .0404(10)  .0318(7)  .0064(8)  .0071(6)  .0061(8)
 O6'  .0338(6)  .0272(6)  .0320(6)  .0022(5)  .0007(4)  .0062(5)
 O7'  .0547(8)  .0316(7)  .0286(6)  .0171(7)  -.0040(5)  .0016(5)
 O8'  .0472(7)  .0282(6)  .0472(8)  .0001(6)  -.0172(6)  .0023(6)
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
 O6' C1' . 1.424(2) no
 O6' C5' . 1.438(2) no
 O6 C5 . 1.222(2) no
 O7' C3' . 1.422(2) no
 O7 C3 . 1.208(3) no
 O8' C4' . 1.421(2) no
 N1 C5 . 1.377(2) no
 N1 N2 . 1.418(2) no
 N1 C1' . 1.437(2) no
 N2 C3 . 1.368(2) no
 N4 C5 . 1.366(3) no
 N4 C3 . 1.387(2) no
 C1' C2' . 1.515(2) no
 C2' C3' . 1.521(2) no
 C3' C4' . 1.521(3) no
 C4' C5' . 1.516(2) no