data_2010532
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  116
_journal_page_last  117
_publ_section_title
;
5-Ethyl-2'-deoxy-4'-thiouridine (R)-S-oxide monohydrate
;
loop_
_publ_author_name
  'Sun, Ming'
  'Macculloch, Alasdair C.'
  'Hamor, Thomas A.'
  'Walker, Richard T.'
_chemical_formula_moiety  'C11 H16 N2 O5 S, H2 O'
_chemical_formula_sum  'C11 H16 N2 O5 S, H2 O'
_chemical_formula_weight  306.33
_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  9.343(4)
_cell_length_b  21.922(8)
_cell_length_c  6.447(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1320.5(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.541
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S4'  -.76997(6)  -.21012(2)  -.88146(8)  .0330(2) Uani d . 1 . S
  O2  -.5095(2)  -.09395(7)  -.6681(3)  .0392(4) Uani d . 1 . O
  O3'  -.6729(2)  -.29336(9)  -.4086(3)  .0507(5) Uani d . 1 . O
  O4''  -.9216(2)  -.19426(7)  -.9345(3)  .0426(4) Uani d . 1 . O
  O4  -.7933(2)  .07456(6)  -.6420(3)  .0465(4) Uani d . 1 . O
  O5'  -.8258(2)  -.34256(8) -1.0481(3)  .0519(5) Uani d . 1 . O
  O6 -1.0463(2)  -.08973(8) -1.1273(3)  .0490(5) Uani d . 1 . O
  N1  -.7522(2)  -.10763(7)  -.6403(3)  .0276(4) Uani d . 1 . N
  N3  -.6552(2)  -.01055(8)  -.6500(3)  .0325(4) Uani d . 1 . N
  H3  -.5809(2)  .01258(8)  -.6501(3)  .039 Uiso calc R 1 . H
  C1'  -.7333(2)  -.17334(8)  -.6293(3)  .0281(4) Uani d . 1 . C
  H1'  -.6335(2)  -.18165(8)  -.5919(3)  .034 Uiso calc R 1 . H
  C2'  -.8290(3)  -.20670(9)  -.4770(3)  .0353(5) Uani d . 1 . C
  H2'1  -.9289(3)  -.19742(9)  -.5031(3)  .042 Uiso calc R 1 . H
  H2'2  -.8060(3)  -.19530(9)  -.3355(3)  .042 Uiso calc R 1 . H
  C2  -.6309(2)  -.07208(9)  -.6550(3)  .0296(5) Uani d . 1 . C
  C3'  -.7990(3)  -.27402(9)  -.5133(3)  .0323(5) Uani d . 1 . C
  H3'  -.8810(3)  -.29851(9)  -.4679(3)  .039 Uiso calc R 1 . H
  C4  -.7880(3)  .01865(9)  -.6448(3)  .0331(5) Uani d . 1 . C
  C4'  -.7719(2)  -.28406(8)  -.7473(3)  .0309(5) Uani d . 1 . C
  H4'  -.6767(2)  -.30234(8)  -.7626(3)  .037 Uiso calc R 1 . H
  C5  -.9105(2)  -.02172(8)  -.6404(4)  .0293(4) Uani d . 1 . C
  C5'  -.8783(3)  -.32623(9)  -.8484(4)  .0403(6) Uani d . 1 . C
  H5'1  -.8910(3)  -.36250(9)  -.7643(4)  .048 Uiso calc R 1 . H
  H5'2  -.9702(3)  -.30601(9)  -.8615(4)  .048 Uiso calc R 1 . H
  C6  -.8875(2)  -.08200(8)  -.6356(4)  .0294(4) Uani d . 1 . C
  H6  -.9663(2)  -.10788(8)  -.6287(4)  .035 Uiso calc R 1 . H
  C7 -1.0574(2)  .00692(9)  -.6384(4)  .0396(6) Uani d . 1 . C
  H7A -1.0612(2)  .03610(9)  -.5254(4)  .047 Uiso calc R 1 . H
  H7B -1.0699(2)  .02948(9)  -.7665(4)  .047 Uiso calc R 1 . H
  C8 -1.1815(3)  -.03652(11)  -.6152(5)  .0466(6) Uani d . 1 . C
  H8A -1.2697(3)  -.01406(11)  -.6187(5)  .070 Uiso calc R 1 . H
  H8B -1.1737(3)  -.05767(11)  -.4853(5)  .070 Uiso calc R 1 . H
  H8C -1.1801(3)  -.06551(11)  -.7268(5)  .070 Uiso calc R 1 . H
  HO3'  -.712(4)  -.3023(18)  -.284(7)  .103(14) Uiso d . 1 . H
  HO5'  -.904(5)  -.3614(19) -1.131(7)  .132(16) Uiso d . 1 . H
  HW1  -.979(4)  -.1159(14) -1.095(5)  .071(10) Uiso d . 1 . H
  HW2 -1.134(4)  -.0980(15) -1.073(6)  .085(12) 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'  .0446(3)  .0242(2)  .0303(3)  -.0034(2)  .0068(2)  -.0020(2)
  O2  .0291(9)  .0394(8)  .0492(11)  -.0012(7)  .0044(7)  -.0036(7)
  O3'  .0542(12)  .0524(10)  .0454(11)  .0168(8)  -.0110(9)  .0092(9)
  O4''  .0527(11)  .0344(8)  .0406(10)  .0026(7)  -.0148(8)  .0046(7)
  O4  .0595(12)  .0237(7)  .0564(10)  -.0034(7)  .0006(10)  .0001(7)
  O5'  .0664(13)  .0479(10)  .0414(10)  -.0187(9)  .0010(9)  -.0130(8)
  O6  .0455(12)  .0380(9)  .0636(13)  -.0046(8)  -.0082(11)  .0097(9)
  N1  .0265(9)  .0220(7)  .0344(9)  .0000(6)  -.0024(8)  -.0032(6)
  N3  .0355(10)  .0270(8)  .0349(11)  -.0071(7)  .0011(8)  -.0018(8)
  C1'  .0251(11)  .0241(9)  .0353(11)  .0007(7)  .0004(10)  -.0006(8)
  C2'  .0463(14)  .0309(10)  .0288(11)  .0053(10)  .0037(9)  .0019(9)
  C2  .0324(13)  .0290(10)  .0273(12)  -.0036(8)  -.0014(9)  -.0023(8)
  C3'  .0318(13)  .0292(10)  .0360(12)  .0002(8)  -.0017(10)  .0055(8)
  C4  .0460(14)  .0257(10)  .0276(11)  -.0025(8)  -.0023(11)  -.0002(8)
  C4'  .0320(12)  .0239(9)  .0368(12)  .0003(8)  .0006(9)  -.0027(8)
  C5  .0331(12)  .0241(9)  .0305(11)  .0024(8)  -.0050(10)  -.0025(8)
  C5'  .0451(14)  .0304(10)  .0456(14)  -.0080(9)  .0009(12)  -.0040(10)
  C6  .0285(12)  .0255(9)  .0342(11)  -.0002(8)  -.0027(10)  -.0048(9)
  C7  .0399(13)  .0285(10)  .0503(15)  .0091(9)  -.0072(12)  -.0056(10)
  C8  .0367(14)  .0449(13)  .058(2)  .0079(10)  .0005(13)  -.0047(12)
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'' . 1.498(2) Yes
  S4' C4' . 1.837(2) Yes
  S4' C1' . 1.847(2) Yes
  O2 C2 . 1.234(3) Yes
  O3' C3' . 1.423(3) Yes
  O4 C4 . 1.227(3) Yes
  O5' C5' . 1.423(3) Yes
  N1 C2 . 1.379(3) Yes
  N1 C6 . 1.383(3) Yes
  N1 C1' . 1.453(2) Yes
  N3 C2 . 1.368(3) Yes
  N3 C4 . 1.396(3) Yes
  C1' C2' . 1.516(3) ?
  C2' C3' . 1.520(3) ?
  C3' C4' . 1.546(3) ?
  C4 C5 . 1.447(3) ?
  C4' C5' . 1.506(3) ?
  C5 C6 . 1.339(3) ?
  C5 C7 . 1.509(3) ?
  C7 C8 . 1.508(3) ?