#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006579.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_2006579
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1502
_journal_page_last  1505
_publ_section_title
;
(1R,2R)-4-Methylurazole-\a-D-pyranosyl-2-deoxyriboside from Reaction of 4-
Methylurazole with 2-Deoxy-D-ribose
;
loop_
_publ_author_name
  'Meyers, Cal Y.'
  'Hou, Yuqing'
  'Kolb, Vera M.'
  'Robinson, Paul D.'
_chemical_formula_moiety  'C8 H13 N3 O5'
_chemical_formula_sum  'C8 H13 N3 O5'
_chemical_formula_weight  231.21
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.9110(15)
_cell_length_b  5.404(2)
_cell_length_c  10.0873(13)
_cell_angle_alpha  90.00
_cell_angle_beta  106.347(10)
_cell_angle_gamma  90.00
_cell_volume  518.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.481
_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  .7008(2)  .7398(5)  -.2121(2)  .0333(5) Uani d . 1 . N
  N2  .5874(2)  .9035(5)  -.2194(2)  .0351(5) Uani d . 1 . N
  C3  .5769(3) 1.0628(6)  -.3255(3)  .0336(5) Uani d . 1 . C
  N4  .6988(2) 1.0330(5)  -.3653(2)  .0328(5) Uani d . 1 . N
  C5  .7762(3)  .8383(5)  -.2976(3)  .0312(5) Uani d . 1 . C
  O6  .8884(2)  .7628(5)  -.3074(2)  .0438(5) Uani d . 1 . O
  O7  .4813(2) 1.2064(4)  -.3745(2)  .0453(5) Uani d . 1 . O
  C8  .7339(4) 1.1752(7)  -.4735(3)  .0489(8) Uani d . 1 . C
  C1'  .7740(3)  .6404(5)  -.0790(3)  .0303(5) Uani d . 1 . C
  C2'  .6772(3)  .4903(5)  -.0173(3)  .0324(5) Uani d . 1 . C
  C3'  .7589(3)  .3951(4)  .1236(3)  .0297(5) Uani d . 1 . C
  C4'  .8264(3)  .6115(5)  .2148(3)  .0336(6) Uani d . 1 . C
  C5'  .9167(3)  .7527(6)  .1421(3)  .0358(6) Uani d . 1 . C
  O6'  .8367(2)  .8414(4)  .0093(2)  .0331(4) Uani d . 1 . O
  O7'  .6676(2)  .2628(4)  .1861(2)  .0373(5) Uani d . 1 . O
  O8'  .7241(3)  .7789(4)  .2366(2)  .0446(5) Uani d . 1 . O
  H1'  .8492(3)  .5317(5)  -.0902(3)  .036 Uiso calc R 1 . H
  H2'a  .5998(3)  .5929(5)  -.0088(3)  .039 Uiso calc R 1 . H
  H2'b  .6387(3)  .3522(5)  -.0775(3)  .039 Uiso calc R 1 . H
  H3'  .8330(3)  .2832(4)  .1130(3)  .036 Uiso calc R 1 . H
  H4'  .8848(3)  .5498(5)  .3038(3)  .040 Uiso calc R 1 . H
  H5'a  .9601(3)  .8920(6)  .1989(3)  .043 Uiso calc R 1 . H
  H5'b  .9912(3)  .6455(6)  .1308(3)  .043 Uiso calc R 1 . H
  H8a  .715(2) 1.3471(10)  -.4632(16)  .073 Uiso calc R 1 . H
  H8b  .678(2) 1.118(3)  -.5622(3)  .073 Uiso calc R 1 . H
  H8c  .8319(8) 1.154(4)  -.4666(17)  .073 Uiso calc R 1 . H
  H2  .516(3)  .845(7)  -.203(3)  .041(9) Uiso d . 1 . H
  H7'  .681(5)  .135(10)  .188(4)  .061(14) Uiso d . 1 . H
  H8'  .685(5)  .704(11)  .281(5)  .080(15) 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  .0341(10)  .0341(12)  .0344(10)  .0041(10)  .0139(8)  .0050(10)
  N2  .0312(10)  .0405(13)  .0362(11)  .0045(10)  .0139(9)  .0055(10)
  C3  .0354(12)  .0345(14)  .0306(11)  -.0020(12)  .0089(9)  -.0024(11)
  N4  .0366(11)  .0342(12)  .0294(10)  .0009(10)  .0122(8)  .0026(9)
  C5  .0363(12)  .0313(13)  .0266(10)  -.0017(11)  .0098(9)  -.0011(10)
  O6  .0402(10)  .0504(12)  .0468(10)  .0073(11)  .0220(8)  .0078(11)
  O7  .0433(10)  .0484(13)  .0451(10)  .0120(10)  .0136(8)  .0105(10)
  C8  .062(2)  .050(2)  .0409(15)  .004(2)  .0247(14)  .0149(15)
  C1'  .0358(12)  .0241(11)  .0332(11)  -.0002(10)  .0134(10)  .0035(10)
  C2'  .0357(12)  .0297(12)  .0327(11)  -.0082(11)  .0113(9)  -.0001(10)
  C3'  .0350(12)  .0187(10)  .0403(12)  .0041(10)  .0187(10)  .0051(10)
  C4'  .0384(13)  .0290(12)  .0327(12)  .0005(11)  .0091(10)  .0055(10)
  C5'  .0337(12)  .0334(13)  .0383(12)  -.0034(12)  .0069(10)  .0071(12)
  O6'  .0361(9)  .0268(9)  .0365(9)  -.0029(8)  .0102(7)  .0067(8)
  O7'  .0435(11)  .0241(9)  .0529(12)  .0051(9)  .0279(9)  .0109(9)
  O8'  .0676(14)  .0248(10)  .0535(12)  .0023(11)  .0369(11)  .0021(9)
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 C5 . 1.214(3) no
  O6' C1' . 1.431(3) no
  O6' C5' . 1.433(3) no
  O7 C3 . 1.216(4) no
  O7' C3' . 1.431(3) no
  O8' C4' . 1.422(4) no
  N1 C5 . 1.396(3) no
  N1 N2 . 1.416(3) no
  N1 C1' . 1.439(3) no
  N2 C3 . 1.355(3) no
  N4 C5 . 1.367(4) no
  N4 C3 . 1.386(3) no
  N4 C8 . 1.455(3) no
  C1' C2' . 1.517(3) no
  C2' C3' . 1.515(4) no
  C3' C4' . 1.521(4) no
  C4' C5' . 1.514(4) no
  O7' H7' .  .70(5) no
  O8' H8' .  .78(5) no
  N2 H2 .  .83(3) no