#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010446.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_2010446
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  333
_journal_page_last  336
_publ_section_title
;
4-Amino-N-(2-pyrimidinyl)benzenesofonamide
;
loop_
_publ_author_name
  'Kokila, M. K.'
  'Puttaraja, ?'
  'Kulkarni, M. V.'
  'Thampi, S.'
_chemical_formula_sum  'C10 H10 N4 O2 S1'
_chemical_formula_weight  250.28
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_cell_length_a  13.613(5)
_cell_length_b  5.919(9)
_cell_length_c  14.988(2)
_cell_angle_alpha  90.
_cell_angle_beta  114.563(10)
_cell_angle_gamma  90.
_cell_volume  1098.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  300
_exptl_crystal_density_diffrn  1.514
_exptl_crystal_density_meas  1.509
_refine_ls_R_factor_obs  0.064
_refine_ls_wR_factor_obs  0.086
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S(1) .26480(10)
  .1331(3) .55800(10)
  N(1) .4350(4) -.1176(10) .2681(4)
  N(2) .1328(4) .1130(9) .5008(4)
  N(3) -.0402(4) .2422(9) .4202(3)
  N(4) .1050(4) .4208(9) .3968(4)
  O(1) .2938(3) .3625(8) .5877(3)
  O(2) .2898(3) -.0407(9) .6314(3)
  C(1) .3139(4) .0589(10) .4720(4)
  C(2) .3746(5) .2154(11) .4471(5)
  C(3) .4141(5) .1554(11) .3785(5)
  C(4) .3945(4) -.0567(11) .3357(4)
  C(5) .3360(5) -.2133(11) .3635(4)
  C(6) .2962(5) -.1572(11) .4319(5)
  C(7) .0636(4) .2661(10) .4365(4)
  C(8) -.1094(5) .3926(11) .3596(4)
  C(9) -.0762(5) .5614(12) .3154(5)
  C(10) .0319(5) .5661(11) .3365(5)
  H(N1A) .449(6) .006(14) .239(6)
  H(N1B) .400(5) -.241(13) .219(5)
  H(N2) .119(6) .014(13) .522(5)
  H(2) .398(6) .370(13) .486(5)
  H(3) .474(5) .261(12) .369(5)
  H(5) .314(5) -.364(11) .323(4)
  H(6) .236(5) -.253(13) .438(5)
  H(8) -.186(4) .377(10) .345(4)
  H(9) -.131(6) .659(13) .270(5)
  H(10) .070(6) .687(13) .313(5)
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
  S(1) 0.0290(7) 0.0412(8) 0.0347(7) 0.0003(7) 0.0146(6) 0.0036(7)
  N(1) 0.050(3) 0.058(4) 0.044(3) 0.005(3) 0.026(3) -0.004(3)
  N(2) 0.035(3) 0.039(3) 0.048(3) -0.004(2)  0.020(2)  0.009(3)
  N(3) 0.031(2)  0.039(3) 0.037(3) -0.00(2)  0.017(2)  0.002(2)
  N(4) 0.042(3) 0.043(3) 0.048(3) -0.004(3)  0.024(2)  0.008(3)
  O(1) 0.051(3) 0.050(3) 0.049(3) -0.007(2)  0.026(2)  -0.014(2)
  O(2) 0.047(3)  0.063(3) 0.045(2)  0.009(2)  0.021(2)  0.022(2)
  C(1) 0.027(3) 0.033(3) 0.038(3) 0.003(2)  0.017(2)  0.004(3)
  C(2) 0.052(4) 0.030(3) 0.057(4) -0.009(3) 0.033(3) -0.003(3)
  C(3) 0.049(4) 0.040(4) 0.058(4) -0.007(3) 0.035(3) -0.002(3)
  C(4) 0.030(3) 0.045(4) 0.036(3) 0.010(3) 0.012(2)  0.005(3)
  C(5) 0.044(3) 0.033(3) 0.045(3) 0.001(3) 0.017(3) -0.003(3)
  C(6) 0.048(4) 0.033(3) 0.050(4) -0.008(3) 0.025(3) 0.000(3)
  C(7) 0.034(3) 0.035(3) 0.034(3) -0.004(3) 0.017(3)  -0.003(3)
  C(8) 0.034(3) 0.045(4) 0.043(3) 0.003(3) 0.016(3) 0.000(3)
  C(9) 0.049(4) 0.042(4) 0.045(4) 0.003(3) 0.016(3) 0.007(3)
  C(10) 0.056(4) 0.040(4) 0.047(4) -0.005(3) 0.024(3) 0.007(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S(1) N(2) 1.643(5) yes
  S(1) O(1) 1.432(5) yes
  S(1) O(2) 1.440(5) yes
  C(3) C(4) 1.385(9) yes
  C(4) C(5) 1.395(9) yes
  N(2) C(7) 1.372(8) yes
  N(3) C(7) 1.338(7) yes
  C(9) C(10) 1.370(9) yes
  N(4) C(10) 1.342(8) yes
  C(1) C(6) 1.391(9) yes
  C(2) C(3) 1.391(8) yes
  S(1) C(1) 1.736(5) yes
  N(1) C(4) 1.386(8) yes
  C(5) C(6) 1.385(9) yes
  C(8) C(9) 1.375(9) yes
  N(3) C(8) 1.339(8) yes
  N(4) C(7) 1.337(7) yes
  C(1) C(2) 1.392(8) yes