#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010369.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_2010369
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  139
_journal_page_last  141
_publ_section_title
;
2-[5-(Diethylaminosulfonyl)-2-methoxyphenylhydrazono]-3-oxo-
N-phenylbutyramide
;
loop_
_publ_author_name
  'Fawcett, J.'
  'Kemmitt, R. D. W.'
  'Russell, D. R.'
  'Serindag, O.'
  'Guzel, B.'
  'Serin, S.'
_chemical_formula_moiety  'C21 H26 N4 O5 S1'
_chemical_formula_sum  'C21 H26 N4 O5 S1'
_chemical_formula_weight  446.53
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  12.30(2)
_cell_length_b  9.020(11)
_cell_length_c  11.482(4)
_cell_angle_alpha  117.10(10)
_cell_angle_beta  88.79(2)
_cell_angle_gamma  97.880(10)
_cell_volume  1122(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.32
_refine_ls_R_factor_obs  0.054
_refine_ls_wR_factor_obs  0.058
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S .47526(7) -.01879(11) .25533(9) .0490(4)
  N(1) -.0783(2)  .3004(3) -.0512(3) .0465(13)
  N(2) .1352(2)  .1351(3) .0528(3)  .0429(12)
  N(3) .1201(2)  .1888(4) .1810(3)  .0464(13)
  N(4) .5671(2)  .1495(3) .3010(3)  .0487(13)
  O(1) -.0363(2)  .3364(3) .1572(2)  .0625(13)
  O(2) .0467(2)  .1219(3) -.2433(2)  .0586(12)
  O(3) .06178(19) .2682(3) .4216(2)  .0588(12)
  O(4) .4732(2)  -.1072(3)  .1132(2)  .0600(12)
  O(5) .4997(2)  -.1013(3)  .3330(2)  .0600(12)
  C(1) -.0187(3)  .2772(4) .0369(3) .0434(15)
  C(2) .0714(2)  .1723(4) -.0192(3) .0400(14)
  C(3) .0986(3)  .1002(4) -.1613(3) .0469(16)
  C(4) .1899(3) -.0053(5) -.2063(4) .064(2)
  C(5) .0172(4) .3040(8) .5474(4) .097(3)
  C(6) .5177(4) .3707(6) .2399(6) .091(3)
  C(7) .5833(3) .2299(5) .2113(4) .061(2)
  C(8) .6969(4) .3567(7) .4841(6) .106(3)
  C(9) .5829(3) .2617(5) .4450(4) .0632(19)
  C(11) .34584(14) .0494(3)  .30305(19) .0454(15)
  C(12) .28301(14) .0812(3)  .21938(19) .0445(15)
  C(13) .18703(14) .1526(3)  .26220(19) .0420(14)
  C(14) .15385(14) .1921(3)  .38872(19) .0469(15)
  C(15) .21669(14) .1603(3)  .47237(19) .0552(17)
  C(16) .31268(14) .0889(3)  .42954(19) .0539(17)
  C(21) -.16794(16) .3928(3)  -.0269(2)  .0441(15)
  C(22) -.20334(16) .4915(3)  .0977(2)  .0546(17)
  C(23) -.29151(16) .5796(3)  .1118(2)  .0593(18)
  C(24) -.34430(16) .5691(3)  .0014(2)  .065(2)
  C(25) -.30890(16) .4705(3)  -.1232(2)  .073(2)
  C(26) -.22073(16) .3824(3)  -.1373(2)  .0594(18)
  H(1) -.052(3)  .240(4) -.141(4) .066(11)
  H(3) .067(3)  .249(4) .217(3) .055(11)
  H(12) .30561(14) .0543(3)  .13323(19) .056(6)
  H(15) .19410(14) .1872(3)  .55853(19) .056(6)
  H(16) .35547(14) .0673(3)  .48653(19) .056(6)
  H(22) -.16738(16) .4986(3)  .1728(2)  .077(6)
  H(23) -.31561(16) .6467(3)  .1966(2)  .077(6)
  H(24) -.40436(16) .6291(3)  .0110(2)  .077(6)
  H(25) -.34485(16) .4633(3)  -.1983(2)  .077(6)
  H(26) -.19662(16) .3152(3)  -.2221(2)  .077(6)
  H(4)a .2543(3) .0439(5) -.1502(4) .106(9)
  H(4)b .2067(3) -.0193(5) -.2916(4) .106(9)
  H(4)c .1638(3) -.1118(5) -.2105(4) .106(9)
  H(5)a -.0487(4) .3505(8) .5529(4) .138(12)
  H(5)b .0670(4) .3808(8) .6178(4) .138(12)
  H(5)c .0010(4) .2011(8) .5524(4) .138(12)
  H(6)a .5306(4) .4134(6) .1781(6) .121(11)
  H(6)b .5397(4) .4578(6) .3253(6) .121(11)
  H(6)c .4417(4) .3310(6) .2369(6) .121(11)
  H(7)a .6590(3) .2735(5) .2172(4) .082(9)
  H(7)b .5637(3) .1450(5) .1244(4) .082(9)
  H(8)a .7056(4) .4321(7) .5751(6) .141(13)
  H(8)b .7190(4) .4162(7) .4353(6) .141(13)
  H(8)c .7410(4) .2702(7) .4637(6) .141(13)
  H(9)a .5321(3) .3403(5) .4702(4) .085(9)
  H(9)b .5688(3) .1947(5) .4894(4) .085(9)
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(4) S . . 1.639(3) yes
  O(4) S . . 1.452(2) yes
  O(5) S . . 1.454(2) yes
  C(11) S . . 1.771(2) yes
  C(1) N(1) . . 1.368(4) yes
  C(21) N(1) . . 1.420(3) yes
  N(3) N(2) . . 1.341(4) yes
  C(2) N(2) . . 1.330(4) yes
  C(13) N(3) . . 1.427(3) yes
  C(7) N(4) . . 1.503(4) yes
  C(9) N(4) . . 1.494(4) yes
  C(1) O(1) . . 1.259(4) yes
  C(3) O(2) . . 1.248(4) yes
  C(5) O(3) . . 1.443(5) yes
  C(14) O(3) . . 1.362(2) yes
  C(2) C(1) . . 1.497(4) yes
  C(3) C(2) . . 1.506(5) yes
  C(4) C(3) . . 1.501(4) yes
  C(7) C(6) . . 1.504(5) yes
  C(9) C(8) . . 1.500(6) yes
  H(1) N(1) . . 1.00(4) no
  H(3) N(3) . . 0.88(3) no