#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007182.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_2007182
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  488
_journal_page_last  489
_publ_section_title
;
 N-(2-Hydroxy-5-chlorophenyl)thiophenylacetamide
;
loop_
_publ_author_name
  'Tarimci, \,Celik'
  'Ercan, Filiz'
  'Ko\,co\=glu, Meltem'
  '\"Oren , \.Ilkay'
_chemical_formula_moiety  'C14 H12 Cl1 N1 O2 S1'
_chemical_formula_sum  'C14 H12 Cl1 N1 O2 S1'
_chemical_formula_weight  293.76
_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  7.4710(10)
_cell_length_b  7.7350(10)
_cell_length_c  12.3300(10)
_cell_angle_alpha  85.043(7)
_cell_angle_beta  73.879(8)
_cell_angle_gamma  82.665(7)
_cell_volume  677.94(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.44
_refine_ls_R_factor_obs  .033
_refine_ls_wR_factor_obs  .043
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_calc_attached_atom
_atom_site_type_symbol
  Cl  .36980(10)
  .88771(9)  .69087(5)  .0806(2) Ueq . . Cl
  S  .71417(7)  .51349(7)  .06022(5)  .05360(10)
  Ueq . . S
  O1  .1862(2)  .6006(2)  .31650(10)
  .0565(3) Ueq . . O
  O2  .8152(2)  .6351(2)  .34140(10)
  .0608(3) Ueq . . O
  N  .5400(2)  .6107(2)  .30400(10)
  .0446(3) Ueq . . N
  C1  .2196(2)  .6738(3)  .4044(2)  .0440(4) Ueq . . C
  C2  .0807(3)  .7411(3)  .4943(2)  .0595(5) Ueq . . C
  C3  .1261(3)  .8098(3)  .5815(2)  .0616(5) Ueq . . C
  C4  .3111(3)  .8087(3)  .5783(2)  .0529(5) Ueq . . C
  C5  .4536(3)  .7440(3)  .4889(2)  .0483(4) Ueq . . C
  C6  .4079(2)  .6773(2)  .4011(2)  .0408(4) Ueq . . C
  C7  .7269(2)  .5930(3)  .2796(2)  .0451(4) Ueq . . C
  C8  .8319(3)  .5106(3)  .1688(2)  .0536(5) Ueq . . C
  C9  .7330(2)  .7264(3)  -.0031(2)  .0461(4) Ueq . . C
  C10  .7627(3)  .8645(3)  .0505(2)  .0599(5) Ueq . . C
  C11  .7710(4) 1.0281(3)  -.0025(2)  .0793(7) Ueq . . C
  C12  .7498(4) 1.0584(4)  -.1075(3)  .0849(7) Ueq . . C
  C13  .7210(3)  .9231(4)  -.1634(2)  .0824(7) Ueq . . C
  C14  .7124(3)  .7544(4)  -.1122(2)  .0652(5) Ueq . . C
  H1  .477  .581  .254  .0720 Ueq . . H
  H82  .942  .570  .144  .0670 Ueq . . H
  H81  .862  .384  .191  .0796 Ueq . . H
  H01  .057  .614  .322  .0985 Ueq . . H
  H2  -.047  .740  .496  .0771 Ueq . . H
  H3  .031  .858  .643  .0796 Ueq . . H
  H5  .581  .746  .488  .0632 Ueq . . H
  H10  .778  .845  .125  .0783 Ueq . . H
  H11  .792 1.122  .036  .1023 Ueq . . H
  H12  .756 1.172  -.143  .1099 Ueq . . H
  H13  .706  .944  -.238  .1061 Ueq . . H
  H14  .692  .660  -.151  .0846 Ueq . . 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
_atom_site_aniso_type_symbol
  Cl  .1065(4)  .0866(4)  .0534(3)  -.0297(3)  -.0156(3)  -.0174(3) Cl
  S  .0515(3)  .0495(2)  .0556(3)  -.0093(2)  -.0015(2)  -.0149(2) S
  O1  .0309(6)  .0900(10)
  .0494(7)  -.0048(6)  -.0104(5)  -.0106(7) O
  O2  .0322(6)  .0890(10)
  .0623(8)  -.0032(6)  -.0147(5)  -.0051(8) O
  N  .0287(7)  .0623(9)  .0411(7)  -.0038(6)  -.0060(6)  -.0050(7) N
  C1  .0330(8)  .0570(10)
  .0399(9)  -.0015(8)  -.0084(7)  .0028(8) C
  C2  .0348(9)  .0830(10)
  .0540(10)
  .0040(10)
  -.0052(9)  -.0030(10)
  C
  C3  .0540(10)
  .0730(10)
  .0470(10)
  .0070(10)
  .0015(9)  -.0100(10)
  C
  C4  .0620(10)
  .0530(10)
  .0420(9)  -.0092(9)  -.0096(8)  -.0029(8) C
  C5  .0436(9)  .0560(10)
  .0457(9)  -.0098(8)  -.0101(7)  .0003(8) C
  C6  .0326(8)  .0480(9)  .0382(8)  -.0028(7)  -.0054(7)  .0022(8) C
  C7  .0305(8)  .0530(10)
  .0482(9)  -.0018(8)  -.0084(7)  .0047(8) C
  C8  .0357(9)  .0580(10)
  .0580(10)
  .0023(9)  -.0008(9)  .0020(10)
  C
  C9  .0327(8)  .0550(10)
  .0453(9)  -.0005(8)  -.0004(8)  -.0095(8) C
  C10  .0700(10)
  .0500(10)
  .0540(10)
  -.0060(10)
  -.0060(10)
  -.0077(9) C
  C11  .087(2)  .0540(10)
  .086(2)  -.0070(10)
  -.0060(10)
  .0010(10)
  C
  C12  .0640(10)
  .074(2)  .100(2)  .0010(10)
  -.0060(10)
  .0220(10)
  C
  C13  .0490(10)
  .123(2)  .0640(10)
  .0040(10)
  -.0120(10)
  .0290(10)
  C
  C14  .0430(10)
  .096(2)  .0560(10)
  -.0040(10)
  -.0095(9)  -.0130(10)
  C
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
  Cl C4 . . 1.745(2) yes
  S C8 . . 1.792(2) yes
  S C9 . . 1.766(2) yes
  O1 C1 . . 1.361(3) yes
  O1 H01 . .  .942 no
  O2 C7 . . 1.224(3) yes
  N C6 . . 1.412(2) yes
  N C7 . . 1.335(2) yes
  N H1 . .  .923 no
  C1 C2 . . 1.378(2) no
  C1 C6 . . 1.399(3) no
  C2 C3 . . 1.379(4) no
  C2 H2 . .  .950 no
  C3 C4 . . 1.370(3) no
  C3 H3 . .  .950 no
  C4 C5 . . 1.380(3) no
  C5 C6 . . 1.379(3) no
  C5 H5 . .  .950 no
  C7 C8 . . 1.521(3) yes
  C8 H82 . .  .954 no
  C8 H81 . . 1.010 no
  C9 C10 . . 1.375(3) no
  C9 C14 . . 1.391(3) no
  C10 C11 . . 1.373(3) no
  C10 H10 . .  .950 no
  C11 C12 . . 1.345(4) no
  C11 H11 . .  .950 no
  C12 C13 . . 1.371(4) no
  C12 H12 . .  .950 no
  C13 C14 . . 1.401(4) no
  C13 H13 . .  .950 no
  C14 H14 . .  .950 no