data_2011611
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1492
_journal_page_last  1493
_publ_section_title
;
  5-Methyl-2'-deoxy-4'-thiouridine (R)-S-oxide
;
loop_
_publ_author_name
  'Sun, Ming'
  'Macculloch, Alasdair C.'
  'Hamor, Thomas A.'
  'Walker, Richard T.'
_chemical_formula_moiety  'C10 H14 N2 O5 S'
_chemical_formula_sum  'C10 H14 N2 O5 S'
_chemical_formula_weight  274.29
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  8.018(8)
_cell_length_b  20.134(13)
_cell_length_c  7.389(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1192.8(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.527
_diffrn_ambient_temperature  293(2)
_refine_ls_wR_factor_obs  .0821
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
  S4'  -.09108(7)  -.04531(2)  .02039(7)  .0326(2) Uani d . 1 . S
  O2  -.0398(2)  -.08303(8)  .3899(2)  .0412(4) Uani d . 1 . O
  O3'  .2487(2)  -.18600(9)  -.0625(3)  .0495(5) Uani d . 1 . O
  O4  -.4762(2)  -.14864(10)  .7352(3)  .0510(5) Uani d . 1 . O
  O4"  -.1605(2)  -.03169(8)  -.1664(2)  .0490(5) Uani d . 1 . O
  O5'  .1914(5)  .0341(2)  -.1148(6)  .082(2) Uani d P  .604(6) . O
  O5'B  .1902(9)  -.0467(4)  -.3225(8)  .084(3) Uani d P  .396(6) . O
  N1  -.2588(2)  -.13233(9)  .2488(3)  .0314(4) Uani d . 1 . N
  N3  -.2657(2)  -.11279(9)  .5573(2)  .0329(4) Uani d . 1 . N
  C1'  -.1712(3)  -.13021(10)  .0748(3)  .0327(5) Uani d . 1 . C
  C2  -.1787(3)  -.10736(10)  .3987(3)  .0305(4) Uani d . 1 . C
  C2'  -.0262(3)  -.17888(10)  .0589(3)  .0384(6) Uani d . 1 . C
  C3'  .0974(3)  -.14952(9)  -.0729(3)  .0335(5) Uani d . 1 . C
  C4  -.4183(3)  -.14426(10)  .5807(3)  .0356(5) Uani d . 1 . C
  C4'  .1186(3)  -.07686(10)  -.0170(3)  .0348(5) Uani d . 1 . C
  C5  -.4948(3)  -.16964(11)  .4187(3)  .0363(5) Uani d . 1 . C
  C5'  .2085(4)  -.03363(13)  -.1531(5)  .0627(9) Uani d . 1 . C
  C6  -.4142(3)  -.16190(10)  .2608(3)  .0339(4) Uani d . 1 . C
  C7  -.6622(3)  -.2024(2)  .4333(4)  .0592(8) Uani d . 1 . C
  H1'  -.2600  -.1378  -.0291  .039 Uiso d . 1 . H
  H2'A  .0400  -.1827  .1816  .046 Uiso d . 1 . H
  H2'B  -.0600  -.2231  .0226  .046 Uiso d . 1 . H
  H3  -.2200  -.0916  .6623  .040 Uiso d . 1 . H
  H3'  .0400  -.1540  -.2054  .040 Uiso d . 1 . H
  HO3'  .3200  -.1654  -.1408  .060 Uiso d . 1 . H
  H4'  .1800  -.0747  .1025  .042 Uiso d . 1 . H
  HO5'  .3000  .0580  -.0990  .098 Uiso d P  .604 . H
  H5'1  .3260  -.0450  -.1550  .075 Uiso d P  .604 . H
  H5'2  .1640  -.0420  -.2730  .075 Uiso d P  .604 . H
  H5'3  .1740  .0120  -.1340  .075 Uiso d P  .396 . H
  H5'4  .3270  -.0360  -.1280  .075 Uiso d P  .396 . H
  H6  -.4600  -.1765  .1424  .041 Uiso d . 1 . H
  H7A  -.7400  -.1676  .4992  .089 Uiso d . 1 . H
  H7B  -.6800  -.2366  .5218  .089 Uiso d . 1 . H
  H7C  -.7000  -.2262  .3313  .089 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
  S4'  .0422(3)  .0295(2)  .0261(3)  .0031(2)  .0020(2)  -.0013(2)
  O2  .0295(8)  .0589(10)  .0353(9)  -.0126(7)  .0016(6)  -.0017(7)
  O3'  .0411(9)  .0480(9)  .0594(12)  .0140(7)  .0216(8)  .0145(8)
  O4  .0427(9)  .0767(12)  .0337(11)  -.0084(8)  .0138(8)  .0058(8)
  O4"  .0711(12)  .0457(9)  .0303(10)  .0109(8)  -.0093(8)  .0044(7)
  O5'  .102(3)  .042(2)  .103(3)  -.020(2)  .044(3)  .003(2)
  O5'B  .108(5)  .107(5)  .038(4)  -.047(4)  .007(3)  .016(3)
  N1  .0275(8)  .0404(9)  .0265(10)  -.0041(7)  .0052(8)  -.0029(7)
  N3  .0308(9)  .0405(9)  .0276(10)  -.0035(7)  .0037(7)  .0007(7)
  C1'  .0333(10)  .0363(10)  .0287(13)  -.0037(8)  .0060(9)  -.0055(8)
  C2  .0301(10)  .0357(10)  .0258(11)  -.0001(8)  .0020(8)  .0003(8)
  C2'  .0394(11)  .0278(9)  .048(2)  -.0004(8)  .0177(10)  -.0007(9)
  C3'  .0348(10)  .0316(9)  .0343(13)  .0036(8)  .0084(9)  -.0007(8)
  C4  .0289(10)  .0384(10)  .0395(13)  -.0002(9)  .0074(10)  .0035(8)
  C4'  .0380(10)  .0343(10)  .0322(13)  -.0047(8)  .0075(10)  .0008(9)
  C5  .0285(10)  .0417(11)  .0387(14)  -.0044(9)  .0044(9)  .0020(9)
  C5'  .080(2)  .0436(14)  .065(2)  -.0130(13)  .035(2)  .0027(13)
  C6  .0291(10)  .0382(10)  .0345(12)  -.0034(9)  -.0002(10)  -.0035(8)
  C7  .0406(13)  .076(2)  .061(2)  -.0246(12)  .0093(12)  -.0009(14)
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
  S4' O4" . 1.513(2) Yes
  S4' C4' . 1.819(3) Yes
  S4' C1' . 1.870(2) Yes
  O2 C2 . 1.218(3) Yes
  O3' C3' . 1.420(3) Yes
  O4 C4 . 1.236(3) Yes
  O5' C5' . 1.399(4) Yes
  O5'B C5' . 1.287(7) Yes
  N1 C2 . 1.376(3) Yes
  N1 C6 . 1.384(3) Yes
  N1 C1' . 1.465(3) Yes
  N3 C2 . 1.368(3) Yes
  N3 C4 . 1.388(3) Yes
  C1' C2' . 1.525(3) ?
  C2' C3' . 1.510(3) ?
  C3' C4' . 1.530(3) ?
  C4 C5 . 1.439(3) ?
  C4' C5' . 1.512(3) ?
  C5 C6 . 1.343(4) ?
  C5 C7 . 1.499(3) ?