#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202146.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_2202146
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o308
_journal_page_last  o309
_publ_section_title
;
3,3-(dimethylthio-)-2-oxo-N-phenyl-propanamide
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Deschamps, Jeffrey R.'
  'Suwandi, Lita S.'
  'Konaklieva, Monika'
_chemical_formula_sum  'C12 H15 N O3 S2'
_chemical_formula_weight  285.37
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  29.7331(5)
_cell_length_b  5.34990(10)
_cell_length_c  17.4428(3)
_cell_angle_alpha  90.00
_cell_angle_beta  99.0990(10)
_cell_angle_gamma  90.00
_cell_volume  2739.70(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.384
_diffrn_ambient_temperature  296(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1 1.00825(2) 0.21600(10) 0.63803(3) 0.0575(2) Uani d . 1 . . S
  C1A 1.02491(8) 0.5234(4) 0.61350(14) 0.0710(6) Uani d . 1 . . C
  H1AA 1.0562 0.5215 0.6061 0.106 Uiso calc R 1 . . H
  H1AB 1.0213 0.6367 0.6548 0.106 Uiso calc R 1 . . H
  H1AC 1.0061 0.5770 0.5665 0.106 Uiso calc R 1 . . H
  S2 0.90875(2) 0.28954(11) 0.55865(3) 0.0700(2) Uani d . 1 . . S
  C2A 0.91947(8) 0.0014(5) 0.51307(12) 0.0744(6) Uani d . 1 . . C
  H2AA 0.8994 -0.0131 0.4644 0.112 Uiso calc R 1 . . H
  H2AB 0.9143 -0.1355 0.5462 0.112 Uiso calc R 1 . . H
  H2AC 0.9505 -0.0022 0.5041 0.112 Uiso calc R 1 . . H
  N1 0.87084(6) -0.0359(3) 0.76384(9) 0.0494(4) Uani d . 1 . . N
  H1 0.8806(8) -0.171(4) 0.7569(12) 0.059 Uiso d . 1 . . H
  C1' 0.83335(6) -0.0167(3) 0.80527(9) 0.0456(4) Uani d . 1 . . C
  C2' 0.80185(7) 0.1726(4) 0.79172(11) 0.0545(5) Uani d . 1 . . C
  H2'A 0.8050 0.2935 0.7547 0.065 Uiso calc R 1 . . H
  C3' 0.76566(7) 0.1862(4) 0.83212(11) 0.0558(5) Uani d . 1 . . C
  H3'A 0.7445 0.3148 0.8221 0.067 Uiso calc R 1 . . H
  C4' 0.76094(6) 0.0066(4) 0.88790(10) 0.0541(5) Uani d . 1 . . C
  O4' 0.72688(5) 0.0047(3) 0.93192(8) 0.0743(5) Uani d . 1 . . O
  C4'A 0.69421(8) 0.2021(5) 0.92141(15) 0.0797(7) Uani d . 1 . . C
  H4'A 0.6780 0.1979 0.8692 0.120 Uiso calc R 1 . . H
  H4'B 0.7095 0.3597 0.9307 0.120 Uiso calc R 1 . . H
  H4'C 0.6731 0.1814 0.9572 0.120 Uiso calc R 1 . . H
  C5' 0.79211(7) -0.1880(4) 0.90041(11) 0.0592(5) Uani d . 1 . . C
  H5'A 0.7888 -0.3109 0.9368 0.071 Uiso calc R 1 . . H
  C6' 0.82774(7) -0.2000(4) 0.85946(10) 0.0536(5) Uani d . 1 . . C
  H6'A 0.8483 -0.3318 0.8680 0.064 Uiso calc R 1 . . H
  C2 0.89239(6) 0.1586(4) 0.73687(10) 0.0496(5) Uani d . 1 . . C
  O2 0.88393(5) 0.3790(3) 0.74467(9) 0.0650(4) Uani d . 1 . . O
  C3 0.93126(6) 0.0747(3) 0.69416(10) 0.0493(4) Uani d . 1 . . C
  O3 0.94307(5) -0.1415(3) 0.69422(8) 0.0610(4) Uani d . 1 . . O
  C4 0.95009(7) 0.2770(3) 0.64857(11) 0.0527(5) Uani d . 1 . . C
  H4A 0.9489 0.4357 0.6762 0.063 Uiso calc R 1 . . 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
  S1 0.0640(4) 0.0403(4) 0.0752(3) 0.0001(2) 0.0326(2) 0.0014(2)
  C1A 0.0762(14) 0.0562(15) 0.0873(13) -0.0115(11) 0.0337(11) 0.0084(11)
  S2 0.0792(4) 0.0551(4) 0.0803(4) 0.0185(3) 0.0267(3) 0.0137(3)
  C2A 0.0849(16) 0.0679(17) 0.0712(11) 0.0025(12) 0.0149(11) -0.0049(11)
  N1 0.0593(9) 0.0341(10) 0.0600(7) -0.0033(7) 0.0257(7) -0.0017(7)
  C1' 0.0498(10) 0.0387(11) 0.0501(7) -0.0058(7) 0.0137(7) 0.0001(7)
  C2' 0.0576(11) 0.0468(13) 0.0615(9) -0.0022(9) 0.0167(8) 0.0108(9)
  C3' 0.0494(10) 0.0490(13) 0.0708(10) 0.0023(8) 0.0151(8) 0.0108(9)
  C4' 0.0486(10) 0.0556(13) 0.0609(9) -0.0058(9) 0.0173(8) 0.0047(9)
  O4' 0.0620(9) 0.0831(12) 0.0864(9) 0.0083(8) 0.0381(7) 0.0203(8)
  C4'A 0.0560(13) 0.091(2) 0.0976(16) 0.0083(11) 0.0293(12) 0.0109(14)
  C5' 0.0624(12) 0.0534(14) 0.0658(10) -0.0004(9) 0.0226(9) 0.0176(9)
  C6' 0.0582(11) 0.0422(12) 0.0629(10) 0.0014(8) 0.0178(8) 0.0088(8)
  C2 0.0598(11) 0.0348(11) 0.0585(9) -0.0057(8) 0.0222(8) -0.0022(8)
  O2 0.0755(9) 0.0329(8) 0.0976(9) -0.0031(7) 0.0472(8) -0.0080(7)
  C3 0.0618(11) 0.0310(11) 0.0605(9) -0.0017(8) 0.0265(8) -0.0012(8)
  O3 0.0839(10) 0.0293(8) 0.0784(8) 0.0009(7) 0.0389(7) 0.0002(7)
  C4 0.0686(13) 0.0283(11) 0.0691(11) -0.0003(8) 0.0354(10) 0.0004(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C1A . 1.789(2) ?
  S1 C4 . 1.797(2) ?
  C1A H1AA . 0.9600 ?
  C1A H1AB . 0.9600 ?
  C1A H1AC . 0.9600 ?
  S2 C2A . 1.786(2) ?
  S2 C4 . 1.835(2) ?
  C2A H2AA . 0.9600 ?
  C2A H2AB . 0.9600 ?
  C2A H2AC . 0.9600 ?
  N1 C2 . 1.345(2) ?
  N1 C1' . 1.425(2) ?
  N1 H1 . 0.80(2) ?
  C1' C2' . 1.374(3) ?
  C1' C6' . 1.391(2) ?
  C2' C3' . 1.378(3) ?
  C2' H2'A . 0.9300 ?
  C3' C4' . 1.390(3) ?
  C3' H3'A . 0.9300 ?
  C4' O4' . 1.364(2) ?
  C4' C5' . 1.388(3) ?
  O4' C4'A . 1.427(3) ?
  C4'A H4'A . 0.9600 ?
  C4'A H4'B . 0.9600 ?
  C4'A H4'C . 0.9600 ?
  C5' C6' . 1.370(3) ?
  C5' H5'A . 0.9300 ?
  C6' H6'A . 0.9300 ?
  C2 O2 . 1.218(2) ?
  C2 C3 . 1.538(2) ?
  C3 O3 . 1.209(2) ?
  C3 C4 . 1.503(2) ?
  C4 H4A . 0.9800 ?
_cod_database_code 2202146