#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010340.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_2010340
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2045
_journal_page_last  2047
_publ_section_title
;
A Deoxyuridine Derivative
;
_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'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
loop_
_publ_author_name
  'Bolte, M.'
_chemical_formula_moiety  'C19 H23 N3 O6,C1 H1 Cl3'
_chemical_formula_sum  'C20 H24 Cl3 N3 O6'
_chemical_formula_weight  508.8
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y+1/2,-z'
_cell_length_a  6.5920(10)
_cell_length_b  9.8310(10)
_cell_length_c  18.0530(10)
_cell_angle_alpha  90
_cell_angle_beta  97.000(10)
_cell_angle_gamma  90
_cell_volume  1161.10(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.455
_refine_ls_R_factor_obs  0.069
_refine_ls_wR_factor_obs  0.081
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  N(1) .4822(4) .5400(3) .1194(2) .370(10)
  C(2) .6830(5) .5091(4) .1489(2) .360(10)
  O(2) .8226(4) .5324(3) .11100(10)
  .470(10)
  N(3) .7171(4) .4588(3) .2188(2) .410(10)
  C(4) .5615(5) .4301(4) .2546(2) .400(10)
  C(5) .3547(6) .4479(4) .2253(2) .450(10)
  C(6) .3214(5) .5042(4) .1573(2) .410(10)
  C(1') .4507(6) .6092(4) .0476(2) .390(10)
  O(4') .2759(4) .6943(3) .04600(10)
  .480(10)
  C(2') .4040(6) .5183(4) -.0199(2) .440(10)
  C(3') .3052(6) .6190(5) -.0769(2) .460(10)
  O(3') .4562(5) .6970(5) -.1087(2) .780(10)
  C(4') .1958(5) .7160(4) -.0296(2) .420(10)
  C(5') -.0333(6) .6984(5) -.0377(3) .590(10)
  O(5') -.0921(5) .5609(4) -.0319(2) .700(10)
  O(4) .5950(4) .3833(3) .32430(10)
  .480(10)
  C(41) .7996(6) .3741(4) .3589(2) .420(10)
  C(42) .8829(6) .2444(4) .3689(2) .440(10)
  C(47) .7657(9) .1207(5) .3388(3) .66(2)
  C(43) 1.0773(6) .2349(4) .4082(2) .450(10)
  C(44) 1.1836(5) .3482(4) .4360(2) .390(10)
  C(45) 1.0940(6) .4768(4) .4249(2) .420(10)
  C(46) .8995(6) .4901(4) .3860(2) .410(10)
  C(48) .8030(8) .6294(5) .3745(3) .570(10)
  N(4") 1.3766(5) .3270(3) .4772(2) .400(10)
  C(5") 1.5123(7) .4161(4) .5101(2) .430(10)
  O(5") 1.4869(5) .5409(3) .5057(2) .580(10)
  C(6") 1.6977(7) .3570(5) .5541(2) .550(10)
  Cl(1) 1.7879(2) .5720 .76590(10)
  .840(10)
  Cl(2) 1.5131(2) .3519(2) .78410(10)
  .980(10)
  Cl(3) 1.9438(3) .3019(2) .7859(2) 1.300(10)
  C(1L) 1.7593(8) .4150(5) .8084(3) .65(2)
  H(5) .2450 .4220 .2528 .60
  H(6) .1838 .5193 .1346 .50
  H(1') .5684 .6637 .0414 .50
  H(2'A) .3114 .4467 -.0107 .60
  H(2'B) .5260 .4798 -.0353 .60
  H(3') .2119 .5757 -.1147 .60
  H(3'0) .5205 .6452 -.1354 .90
  H(4') .2257 .8075 -.0433 .50
  H(5'A) -.0896 .7319 -.0858 .80
  H(5'B) -.0871 .7501 .0006 .80
  H(5'0) -.1208 .5460 .0120 .90
  H(47A) .8464 .0406 .3508 .90
  H(47B) .7349 .1283 .2856 .90
  H(47C) .6408 .1145 .3610 .90
  H(43) 1.1393 .1470 .4165 .60
  H(45) 1.1662 .5561 .4448 .50
  H(48A) .8958 .6970 .3972 .90
  H(48B) .7729 .6479 .3221 .90
  H(48C) .6789 .6318 .3973 .90
  H(4") 1.4156 .2394 .4818 .50
  H(6"A) 1.6905 .2596 .5511 .80
  H(6"B) 1.8179 .3880 .5341 .80
  H(6"C) 1.7036 .3847 .6053 .80
  H(1L) 1.7783 .4270 .8615 .80
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N(1) C(2) . . 1.399(4) yes
  N(1) C(1') . . 1.457(4) yes
  C(2) N(3) . . 1.348(4) yes
  C(4) C(5) . . 1.411(5) yes
  C(5) C(6) . . 1.341(5) yes
  C(1') C(2') . . 1.512(5) yes
  C(2') C(3') . . 1.517(5) yes
  C(3') C(4') . . 1.520(6) yes
  C(5') O(5') . . 1.413(6) yes
  C(41) C(42) . . 1.391(6) yes
  C(42) C(47) . . 1.506(6) yes
  C(43) C(44) . . 1.377(5) yes
  C(44) N(4") . . 1.409(4) yes
  C(46) C(48) . . 1.513(6) yes
  C(5") O(5") . . 1.239(4) yes
  Cl(1) C(1L) . . 1.743(5) yes
  Cl(3) C(1L) . . 1.732(6) yes
  N(1) C(6) . . 1.375(5) yes
  C(2) O(2) . . 1.233(4) yes
  N(3) C(4) . . 1.308(5) yes
  C(4) O(4) . . 1.333(4) yes
  C(1') O(4') . . 1.421(5) yes
  O(4') C(4') . . 1.419(4) yes
  C(3') O(3') . . 1.430(6) yes
  C(4') C(5') . . 1.509(5) yes
  O(4) C(41) . . 1.418(4) yes
  C(41) C(46) . . 1.378(5) yes
  C(42) C(43) . . 1.390(5) yes
  C(44) C(45) . . 1.400(5) yes
  C(45) C(46) . . 1.390(5) yes
  N(4") C(5") . . 1.339(5) yes
  C(5") C(6") . . 1.492(6) yes
  Cl(2) C(1L) . . 1.743(5) yes
_cod_database_code 2010340