#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005158.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_2005158
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1772
_journal_page_last     1774
_publ_section_title
;
1-Benzoyl-3-(4-methoxyphenyl)thiourea
;
_chemical_formula_iupac     'C15 H14 N2 O2 S1'
_chemical_formula_moiety     'C15 H14 N2 O2 S1'
_chemical_formula_sum     'C15 H14 N2 O2 S1'
_chemical_formula_weight     286.35
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     9.8350(10)
_cell_length_b     13.4840(10)
_cell_length_c     5.4400(10)
_cell_angle_alpha     93.510(10)
_cell_angle_beta     93.680(10)
_cell_angle_gamma     91.462(10)
_cell_volume     718.3(2)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.324
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1  .3664(2)  .0982(2)  .3330(2)  .0623
O1  .7228(2)  .2996(2)  .6307(4)  .0743
O2  .1447(3)  .4653(2) -0.2896(4)  .0851
N1  .5032(3)  .2709(2)  .3339(5)  .0542
N2  .5946(2)  .1559(2)  .5878(4)  .0455
C1  .7021(3)  .2145(2)  .6926(5)  .0511
C2  .7925(3)  .1710(2)  .8818(5)  .0473
C3  .9271(4)  .2050(3)  .9101(7)  .0630
C4 1.0145(4)  .1690(3) 1.0887(7)  .0746
C5  .9695(4)  .0989(3) 1.2396(7)  .0715
C6  .8367(4)  .0651(3) 1.2119(6)  .0634
C7  .7475(4)  .1003(2) 1.0339(5)  .0523
C8  .4921(3)  .1803(2)  .4153(5)  .0448
C9  .4094(3)  .3186(2)  .1725(5)  .0484
C10  .3759(4)  .4149(2)  .2388(7)  .0648
C11  .2886(4)  .4668(3)  .0880(7)  .0694
C12  .2340(3)  .4220(2) -0.1300(5)  .0585
C13  .2688(4)  .3258(2) -0.1984(6)  .0628
C14  .3559(4)  .2747(3)  -.0477(6)  .0577
C15  .1114(6)  .5667(3) -0.22900(10)
                                    .0945
H1  .195(5)  .612(3) -0.218(8)  .0652
H2  .052(5)  .583(3) -0.343(9)  .0887
H3  .073(4)  .571(3)  -.057(8)  .0542
H4  .221(3)  .296(2) -0.364(6)  .0577
H5  .654(4)  .080(2) 1.015(5)  .0462
H6  .809(3)  .019(2) 1.306(6)  .0467
H7 1.034(4)  .079(3) 1.377(7)  .0506
H8 1.104(4)  .187(3) 1.098(7)  .0545
H9  .955(3)  .254(2)  .806(5)  .0556
H10  .382(4)  .213(3)  -.094(6)  .0836
H11  .408(3)  .442(2)  .403(6)  .0706
H12  .265(4)  .528(3)  .137(6)  .0713
H13  .589(3)  .098(2)  .627(5)  .0704
H14  .569(3)  .304(2)  .393(6)  .0527