data_2004907
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1285
_journal_page_last     1288
_publ_section_title
;
N-Phenyl-4-morpholinecarbothioamide and
N-(2-Tolyl)-4-morpholinecarbothioamide
;
_chemical_formula_sum     'C12 H16 N2 O S'
_chemical_formula_weight     236.3
_symmetry_cell_setting    'Orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
_symmetry_space_group_name_H-M     'P c c n'
_cell_length_a     40.201(5)
_cell_length_b     7.5900(10)
_cell_length_c     7.8290(10)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2388.8(5)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.314
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 1  .35386(2)  .00778(10)  .07536(10)  .0417(3)
O1 1  .27435(7)  .0169(3)  .6141(3)  .0534(7)
N1 1  .38057(7) -0.1469(4)  .3473(4)  .0382(7)
N2 1  .33011(7)  -.0145(3)  .3932(3)  .0360(7)
C1 1  .35479(8)  -.0522(4)  .2834(4)  .0327(8)
C2 1  .41193(8) -0.1701(4)  .2674(4)  .0360(8)
C3 1  .42276(9) -0.3411(5)  .2336(5)  .0428(9)
C4 1  .45356(11) -0.3693(6)  .1637(5)  .0540(10)
C5 1  .47382(11) -0.2302(7)  .1284(5)  .0600(10)
C6 1  .46352(10)  -.0612(7)  .1638(5)  .0570(10)
C7 1  .43307(9)  -.0267(4)  .2377(4)  .0425(9)
C8 1  .30004(10)  .0829(5)  .3426(5)  .0444(9)
C9 1  .27058(11)  .0121(6)  .4338(5)  .0486(9)
C10 1  .30247(10)  -.0863(6)  .6610(5)  .0488(9)
C11 1  .33374(10)  -.0192(5)  .5804(4)  .0397(8)
C12 1  .4234(2)  .1579(6)  .2887(8)  .0680(10)
H1 1  .3766(9) -0.209(5)    .425(5)    .043(11)
H3 1  .4071(8) -0.435(5)    .260(4)    .034(9)
H4 1  .4594(11) -0.491(6)    .144(6)    .068(13)
H5 1  .4944(9) -0.251(4)    .070(5)    .040(9)
H6 1  .4749(12)  .034(6)    .142(7)    .084(16)
H8A 1  .2948(11)  .065(6)    .236(6)    .069(13)
H8B 1  .3041(9)  .217(6)    .375(5)    .060(11)
H9A 1  .2655(14) -0.115(8)    .393(7)    .100(17)
H9B 1  .2512(9)  .087(5)    .415(4)    .040(9)
H10A 1  .2944(9) -0.206(6)    .624(5)    .063(12)
H10B 1  .3020(11)  -.068(6)    .790(7)    .078(14)
H11A 1  .3523(8)  -.077(4)    .610(4)    .026(8)
H11B 1  .3394(9)  .102(5)    .619(5)    .051(10)
H12A 1  .4422(10)  .222(6)    .286(6)    .058(12)
H12B 1  .4080(11)  .212(6)    .206(7)    .076(14)
H12C 1  .424(2)    .174(12)    .403(13)    .20(4)