#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202106.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_2202106
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o275
_journal_page_last  o276
_publ_section_title
;
1-(4-Methoxypyrimidin-2-yl)-3-(2-nitrophenylsulfonyl)urea
;
loop_
_publ_author_name
  'Ning Ma'
  'Zhengming Li'
  'Jianguo Wang'
  'Haibin Song'
_chemical_formula_moiety  'C12 H11 N5 O6 S'
_chemical_formula_sum  'C12 H11 N5 O6 S'
_chemical_formula_iupac  'C12 H11 N5 O6 S'
_chemical_formula_weight  353.32
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.470(5)
_cell_length_b  11.413(7)
_cell_length_c  12.131(9)
_cell_angle_alpha  80.493(6)
_cell_angle_beta  79.839(8)
_cell_angle_gamma  76.896(9)
_cell_volume  719.8(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.630
_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
  S1 0.18833(14) 0.80930(7) 0.29539(6) 0.0357(2) Uani d . 1 . . S
  N1 0.3760(4) 0.8432(2) 0.17963(18) 0.0357(6) Uani d . 1 . . N
  H1A 0.3955 0.8011 0.1250 0.043 Uiso calc R 1 . . H
  N2 0.7125(4) 0.9317(2) 0.08109(18) 0.0345(6) Uani d . 1 . . N
  H2A 0.7900 0.9910 0.0729 0.041 Uiso calc R 1 . . H
  N3 0.7016(4) 0.7558(2) 0.00874(19) 0.0349(6) Uani d . 1 . . N
  N4 1.0272(5) 0.8686(2) -0.0596(2) 0.0388(6) Uani d . 1 . . N
  N5 0.6605(5) 0.5868(2) 0.3587(2) 0.0408(6) Uani d . 1 . . N
  O1 0.4484(4) 1.01928(18) 0.22284(16) 0.0413(5) Uani d . 1 . . O
  O2 -0.0080(4) 0.9118(2) 0.31589(17) 0.0505(6) Uani d . 1 . . O
  O3 0.1231(4) 0.6987(2) 0.28334(17) 0.0475(6) Uani d . 1 . . O
  O4 0.6376(4) 0.6089(2) 0.2594(2) 0.0527(6) Uani d . 1 . . O
  O5 0.7579(5) 0.4867(2) 0.4031(2) 0.0667(7) Uani d . 1 . . O
  O6 0.6803(4) 0.5903(2) -0.05860(18) 0.0534(6) Uani d . 1 . . O
  C1 0.5054(5) 0.9376(3) 0.1660(2) 0.0321(7) Uani d . 1 . . C
  C2 0.3774(5) 0.7845(3) 0.4065(2) 0.0309(7) Uani d . 1 . . C
  C3 0.5712(5) 0.6852(3) 0.4299(2) 0.0334(7) Uani d . 1 . . C
  C4 0.6976(6) 0.6760(3) 0.5210(3) 0.0487(9) Uani d . 1 . . C
  H4A 0.8265 0.6092 0.5356 0.058 Uiso calc R 1 . . H
  C5 0.6326(7) 0.7655(3) 0.5897(3) 0.0533(9) Uani d . 1 . . C
  H5A 0.7196 0.7601 0.6503 0.064 Uiso calc R 1 . . H
  C6 0.4402(7) 0.8628(3) 0.5696(3) 0.0501(9) Uani d . 1 . . C
  H6A 0.3942 0.9226 0.6172 0.060 Uiso calc R 1 . . H
  C7 0.3139(6) 0.8719(3) 0.4781(2) 0.0415(8) Uani d . 1 . . C
  H7A 0.1836 0.9384 0.4648 0.050 Uiso calc R 1 . . H
  C8 0.8156(5) 0.8472(3) 0.0075(2) 0.0314(7) Uani d . 1 . . C
  C9 0.8073(6) 0.6785(3) -0.0661(2) 0.0370(7) Uani d . 1 . . C
  C10 1.0251(6) 0.6925(3) -0.1409(3) 0.0429(8) Uani d . 1 . . C
  H10A 1.0984 0.6391 -0.1934 0.052 Uiso calc R 1 . . H
  C11 1.1255(6) 0.7894(3) -0.1329(3) 0.0464(8) Uani d . 1 . . C
  H11A 1.2720 0.8008 -0.1817 0.056 Uiso calc R 1 . . H
  C12 0.7668(7) 0.5012(3) -0.1356(3) 0.0567(10) Uani d . 1 . . C
  H12A 0.6595 0.4428 -0.1191 0.085 Uiso calc R 1 . . H
  H12B 0.9381 0.4609 -0.1273 0.085 Uiso calc R 1 . . H
  H12C 0.7607 0.5405 -0.2117 0.085 Uiso calc 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
  S1 0.0248(4) 0.0469(5) 0.0368(4) -0.0067(3) 0.0008(3) -0.0159(4)
  N1 0.0369(14) 0.0448(15) 0.0303(13) -0.0139(12) -0.0002(11) -0.0160(12)
  N2 0.0389(14) 0.0359(14) 0.0331(13) -0.0162(12) 0.0009(11) -0.0114(12)
  N3 0.0388(14) 0.0380(14) 0.0306(13) -0.0133(12) 0.0010(11) -0.0113(12)
  N4 0.0387(15) 0.0458(16) 0.0354(14) -0.0165(13) 0.0008(11) -0.0110(12)
  N5 0.0312(14) 0.0365(16) 0.0523(18) -0.0024(12) -0.0003(13) -0.0114(14)
  O1 0.0458(13) 0.0405(13) 0.0399(12) -0.0066(10) -0.0030(10) -0.0186(10)
  O2 0.0332(12) 0.0629(15) 0.0498(13) 0.0088(11) -0.0033(10) -0.0205(12)
  O3 0.0383(12) 0.0615(15) 0.0516(13) -0.0258(11) 0.0044(10) -0.0226(12)
  O4 0.0506(14) 0.0573(15) 0.0516(15) -0.0020(12) -0.0047(11) -0.0268(12)
  O5 0.0732(18) 0.0387(15) 0.0772(18) 0.0092(13) -0.0084(14) -0.0079(14)
  O6 0.0572(15) 0.0524(14) 0.0578(15) -0.0268(12) 0.0163(11) -0.0322(12)
  C1 0.0354(16) 0.0371(18) 0.0253(15) -0.0053(14) -0.0091(12) -0.0059(14)
  C2 0.0285(15) 0.0351(17) 0.0274(15) -0.0063(13) 0.0028(12) -0.0070(13)
  C3 0.0322(16) 0.0328(17) 0.0352(16) -0.0099(13) 0.0031(13) -0.0086(14)
  C4 0.046(2) 0.054(2) 0.0422(19) -0.0005(17) -0.0095(16) -0.0051(17)
  C5 0.063(2) 0.068(3) 0.0331(18) -0.016(2) -0.0135(17) -0.0090(18)
  C6 0.065(2) 0.054(2) 0.0349(18) -0.015(2) -0.0036(17) -0.0155(17)
  C7 0.0434(18) 0.0416(19) 0.0367(17) -0.0025(15) 0.0024(14) -0.0141(15)
  C8 0.0341(16) 0.0355(17) 0.0266(15) -0.0076(14) -0.0077(12) -0.0054(13)
  C9 0.0403(18) 0.0378(18) 0.0366(17) -0.0120(15) -0.0028(14) -0.0129(15)
  C10 0.0425(19) 0.048(2) 0.0395(18) -0.0115(16) 0.0062(15) -0.0202(16)
  C11 0.0440(19) 0.053(2) 0.0421(19) -0.0137(17) 0.0097(15) -0.0174(17)
  C12 0.065(2) 0.053(2) 0.057(2) -0.0212(19) 0.0086(18) -0.0299(19)
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
  S1 O2 . 1.420(2) yes
  S1 O3 . 1.424(2) ?
  S1 N1 . 1.633(3) yes
  S1 C2 . 1.789(3) yes
  N1 C1 . 1.390(4) yes
  N1 H1A . 0.8600 ?
  N2 C8 . 1.381(3) yes
  N2 C1 . 1.387(4) yes
  N2 H2A . 0.8600 ?
  N3 C8 . 1.328(4) yes
  N3 C9 . 1.335(3) yes
  N4 C11 . 1.330(4) ?
  N4 C8 . 1.339(4) ?
  N5 O4 . 1.213(3) yes
  N5 O5 . 1.225(3) yes
  N5 C3 . 1.473(4) yes
  O1 C1 . 1.203(3) yes
  O6 C9 . 1.331(3) yes
  O6 C12 . 1.438(3) yes
  C2 C7 . 1.375(4) ?
  C2 C3 . 1.394(4) ?
  C3 C4 . 1.381(4) ?
  C4 C5 . 1.370(4) ?
  C4 H4A . 0.9300 ?
  C5 C6 . 1.368(5) ?
  C5 H5A . 0.9300 ?
  C6 C7 . 1.385(4) ?
  C6 H6A . 0.9300 ?
  C7 H7A . 0.9300 ?
  C9 C10 . 1.388(4) ?
  C10 C11 . 1.365(4) ?
  C10 H10A . 0.9300 ?
  C11 H11A . 0.9300 ?
  C12 H12A . 0.9600 ?
  C12 H12B . 0.9600 ?
  C12 H12C . 0.9600 ?