#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011227.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_2011227
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  989
_journal_page_last  991
_publ_section_title
;
2'-Deoxy-5-methylisocytidine
;
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_[local]_cod_cif_authors_sg_H-M  'R 3'
loop_
_publ_author_name
  'Seela, Frank'
  'He, Yang'
  'Reuter, Hans'
  'Heithoff, Eva-Maria'
_chemical_name_common  2'-Deoxy-5-methylisocytidine
_chemical_formula_moiety  'C10 H15 N3 O4'
_chemical_formula_sum  'C10 H15 N3 O4'
_chemical_formula_weight  241.25
_symmetry_cell_setting  trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
_cell_length_a  16.611(3)
_cell_length_b  16.611(3)
_cell_length_c  10.6471(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  2544.4(7)
_cell_formula_units_Z  9
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.417
_diffrn_ambient_temperature  293(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  .1514(2)  .5532(2)  .7336(3)  .0410(10)
  Uani d . 1 . . N
  C2  .0972(3)  .5885(3)  .7775(3)  .0370(10)
  Uani d . 1 . . C
  N2  .0663(3)  .6285(3)  .6981(3)  .0500(10)
  Uani d . 1 . . N
  H21  .033  .651  .731  .040(10)
  Uiso d R 1 . . H
  H22  .084  .636  .617  .060(10)
  Uiso d R 1 . . H
  N3  .0740(2)  .5835(2)  .8966(3)  .0430(10)
  Uani d . 1 . . N
  C4  .1062(3)  .5460(3)  .9826(3)  .0410(10)
  Uani d . 1 . . C
  O4  .0809(2)  .5396(2) 1.0944(2)  .0540(10)
  Uani d . 1 . . O
  C5  .1721(3)  .5180(3)  .9441(4)  .0440(10)
  Uani d . 1 . . C
  C5A  .2163(4)  .4860(4) 1.0404(4)  .0640(10)
  Uani d . 1 . . C
  H5A1  .256  .537 1.094  .097 Uiso calc R 1 . . H
  H5A2  .252  .464  .999  .097 Uiso calc R 1 . . H
  H5A3  .169  .437 1.090  .097 Uiso calc R 1 . . H
  C6  .1902(3)  .5210(3)  .8212(4)  .0460(10)
  Uani d . 1 . . C
  H6  .230  .501  .794  .069 Uiso calc R 1 . . H
  C1'  .1625(3)  .5391(3)  .5990(3)  .0460(10)
  Uani d . 1 . . C
  H1'  .207  .517  .591  .069 Uiso calc R 1 . . H
  C2'  .0726(4)  .4715(3)  .5323(4)  .069(2) Uani d . 1 . . C
  H2'1  .068  .412  .524  .104 Uiso calc R 1 . . H
  H2'2  .019  .464  .579  .104 Uiso calc R 1 . . H
  C3'  .0770(3)  .5125(3)  .4056(4)  .0520(10)
  Uani d . 1 . . C
  H3'1  .022  .519  .391  .076 Uiso calc R 1 . . H
  O3'  .0824(3)  .4539(3)  .3140(3)  .0800(10)
  Uani d . 1 . . O
  H3'  .105  .491  .225  .11(2) Uiso d R 1 . . H
  C4'  .1658(3)  .6084(3)  .4075(3)  .0450(10)
  Uani d . 1 . . C
  H4'  .213  .606  .355  .068 Uiso calc R 1 . . H
  O4'  .1982(2)  .6251(2)  .5358(2)  .0440(10)
  Uani d . 1 . . O
  C5'  .1553(3)  .6889(3)  .3643(4)  .0460(10)
  Uani d . 1 . . C
  H5'2  .215  .746  .365  .070 Uiso calc R 1 . . H
  H5'1  .131  .678  .279  .070 Uiso calc R 1 . . H
  O5'  .0935(2)  .6987(2)  .4467(2)  .0440(10)
  Uani d . 1 . . O
  H5'  .093  .754  .429  .10(2) Uiso d 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  .046(3)  .054(2)  .032(2)  .032(2)  .0000(10) .0000(10)
  C2  .038(2)  .046(2)  .032(2)  .024(2)  -.0030(10)
  -.003(2)
  N2  .063(2)  .076(3)  .032(2)  .051(2)  .008(2)  .006(2)
  N3  .051(2)  .059(2)  .031(2)  .037(2)  .0000(10)
  -.0010(10)
  C4  .048(2)  .050(2)  .032(2)  .029(2)  -.005(2)  -.004(2)
  O4  .069(2)  .081(2)  .0290(10)
  .052(2)  .0030(10)
  .0030(10)
  C5  .046(2)  .056(2)  .037(2)  .030(2)  -.005(2)  -.002(2)
  C5A  .078(3)  .093(4)  .048(2)  .062(3)  -.008(2)  .004(2)
  C6  .048(2)  .056(2)  .048(2)  .037(2)  .003(2)  .004(2)
  C1'  .061(2)  .051(2)  .036(2)  .035(2)  .011(2)  .008(2)
  C2'  .085(4)  .049(3)  .038(2)  .006(2)  .011(2)  -.007(2)
  C3'  .056(2)  .043(2)  .054(2)  .025(2)  -.008(2)  -.007(2)
  O3'  .136(4)  .063(2)  .041(2)  .049(2)  -.006(2)  -.008(2)
  C4'  .050(2)  .058(2)  .032(2)  .030(2)  .009(2)  .004(2)
  O4'  .03850(10)
  .048(2)  .0430(10)
  .0180(10)
  -.0020(10)
  .0040(10)
  C5'  .050(2)  .047(2)  .035(2)  .018(2)  .008(2)  .008(2)
  O5'  .051(2)  .044(2)  .0400(10)
  .0260(10)
  .0060(10)
  .0090(10)
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 . 1.378(5) yes
  N1 C6 . 1.384(5) yes
  N1 C1' . 1.478(5) yes
  C2 N3 . 1.316(4) yes
  C2 N2 . 1.328(5) yes
  N2 H21 .  .878 yes
  N2 H22 .  .896 yes
  N3 C4 . 1.358(5) yes
  C4 O4 . 1.249(4) yes
  C4 C5 . 1.445(5) yes
  C5 C6 . 1.339(6) yes
  C5 C5A . 1.504(5) yes
  C5A H5A1 .  .96 no
  C5A H5A2 .  .96 no
  C5A H5A3 .  .96 no
  C6 H6 .  .93 no
  C1' O4' . 1.413(5) yes
  C1' C2' . 1.523(7) yes
  C1' H1' .  .98 no
  C2' C3' . 1.496(6) yes
  C2' H2'1 .  .97 no
  C2' H2'2 .  .97 no
  C3' O3' . 1.412(5) yes
  C3' C4' . 1.539(6) yes
  C3' H3'1 .  .98 no
  O3' H3' . 1.090 yes
  C4' O4' . 1.444(4) yes
  C4' C5' . 1.505(6) yes
  C4' H4' .  .98 no
  C5' O5' . 1.420(5) yes
  C5' H5'2 .  .97 no
  C5' H5'1 .  .97 no
  O5' H5' .  .946 yes