#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202609.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_2202609
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1082
_journal_page_last  o1083
_publ_section_title
;
N-(tert-Butyl)-S-(4-methylphenyl)thiohydroxylamine
;
_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
  'Mahmoudkhani, Amir H.'
  'Vargas-Baca, Ignacio'
_chemical_name_common  '(tert-Butyl)(p-Tolyl)Sulfenamide'
_chemical_formula_moiety  'C11 H17 N S'
_chemical_formula_sum  'C11 H17 N S'
_chemical_formula_iupac  'C11 H17 N S'
_chemical_formula_weight  195.32
_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  24.604(15)
_cell_length_b  6.267(4)
_cell_length_c  16.533(10)
_cell_angle_alpha  90.00
_cell_angle_beta  115.533(9)
_cell_angle_gamma  90.00
_cell_volume  2300(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.128
_diffrn_ambient_temperature  173(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 0.19646(3) 0.22861(9) 0.24637(4) 0.0330(2) Uani d . 1 . . S
  N1 0.17883(10) -0.0219(3) 0.26544(15) 0.0296(5) Uani d . 1 . . N
  C1 0.14122(11) 0.2862(4) 0.13632(16) 0.0280(6) Uani d . 1 . . C
  C2 0.09857(11) 0.1387(4) 0.08236(17) 0.0313(6) Uani d . 1 . . C
  H2 0.0982 -0.0019 0.1036 0.038(7) Uiso calc R 1 . . H
  C3 0.05673(12) 0.1983(4) -0.00225(17) 0.0332(6) Uani d . 1 . . C
  H3 0.0280 0.0964 -0.0385 0.028(6) Uiso calc R 1 . . H
  C4 0.05537(11) 0.4034(4) -0.03618(17) 0.0308(6) Uani d . 1 . . C
  C5 0.09886(11) 0.5476(4) 0.01906(18) 0.0327(6) Uani d . 1 . . C
  H5 0.0995 0.6881 -0.0021 0.032(7) Uiso calc R 1 . . H
  C6 0.14082(11) 0.4906(4) 0.10353(17) 0.0320(6) Uani d . 1 . . C
  H6 0.1698 0.5921 0.1397 0.043(8) Uiso calc R 1 . . H
  C7 0.15740(11) -0.0537(3) 0.33597(17) 0.0290(6) Uani d . 1 . . C
  C8 0.09554(12) 0.0507(4) 0.30440(19) 0.0403(7) Uani d . 1 . . C
  H8A 0.0991 0.2042 0.2963 0.060 Uiso calc R 1 . . H
  H8B 0.0801 0.0278 0.3493 0.060 Uiso calc R 1 . . H
  H8C 0.0678 -0.0128 0.2473 0.060 Uiso calc R 1 . . H
  C9 0.15287(13) -0.2951(4) 0.34376(19) 0.0421(7) Uani d . 1 . . C
  H9A 0.1260 -0.3541 0.2852 0.063 Uiso calc R 1 . . H
  H9B 0.1368 -0.3274 0.3873 0.063 Uiso calc R 1 . . H
  H9C 0.1930 -0.3589 0.3638 0.063 Uiso calc R 1 . . H
  C10 0.20082(14) 0.0396(4) 0.42626(18) 0.0489(8) Uani d . 1 . . C
  H10A 0.2408 -0.0234 0.4445 0.073 Uiso calc R 1 . . H
  H10B 0.1861 0.0074 0.4714 0.073 Uiso calc R 1 . . H
  H10C 0.2033 0.1946 0.4207 0.073 Uiso calc R 1 . . H
  C11 0.00922(12) 0.4666(4) -0.12766(17) 0.0416(7) Uani d . 1 . . C
  H11A -0.0034 0.3404 -0.1663 0.062 Uiso calc R 1 . . H
  H11B 0.0267 0.5718 -0.1535 0.062 Uiso calc R 1 . . H
  H11C -0.0258 0.5291 -0.1229 0.062 Uiso calc R 1 . . H
  H1 0.2060(10) -0.104(3) 0.2716(15) 0.021(7) Uiso d . 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 0.0284(4) 0.0334(3) 0.0326(4) -0.0050(3) 0.0087(3) 0.0021(3)
  N1 0.0301(13) 0.0258(10) 0.0370(14) 0.0053(10) 0.0184(11) 0.0012(10)
  C1 0.0234(14) 0.0325(12) 0.0286(14) -0.0003(10) 0.0118(12) -0.0015(11)
  C2 0.0351(17) 0.0292(12) 0.0306(15) -0.0045(11) 0.0151(14) -0.0014(11)
  C3 0.0323(16) 0.0389(14) 0.0290(15) -0.0112(12) 0.0138(13) -0.0092(13)
  C4 0.0277(16) 0.0417(14) 0.0260(15) 0.0007(11) 0.0145(13) -0.0008(12)
  C5 0.0371(17) 0.0301(13) 0.0323(16) 0.0000(12) 0.0164(14) 0.0009(12)
  C6 0.0322(16) 0.0284(13) 0.0354(16) -0.0063(11) 0.0144(14) -0.0049(12)
  C7 0.0321(16) 0.0294(12) 0.0268(14) 0.0006(11) 0.0140(13) 0.0011(11)
  C8 0.0377(18) 0.0461(15) 0.0427(18) 0.0030(13) 0.0226(15) 0.0006(13)
  C9 0.051(2) 0.0365(14) 0.0438(17) -0.0010(13) 0.0249(16) 0.0051(13)
  C10 0.056(2) 0.0528(16) 0.0334(18) -0.0077(15) 0.0156(16) -0.0036(14)
  C11 0.0391(18) 0.0540(16) 0.0296(16) 0.0025(13) 0.0128(15) 0.0030(13)
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 N1 . 1.694(2) yes
  S1 C1 . 1.776(3) yes
  N1 C7 . 1.486(3) yes
  N1 H1 . 0.82(2) yes
  C1 C6 . 1.390(3) ?
  C1 C2 . 1.394(3) ?
  C2 C3 . 1.384(3) ?
  C2 H2 . 0.95 ?
  C3 C4 . 1.397(3) ?
  C3 H3 . 0.95 ?
  C4 C5 . 1.398(3) ?
  C4 C11 . 1.501(4) ?
  C5 C6 . 1.379(4) ?
  C5 H5 . 0.95 ?
  C6 H6 . 0.95 ?
  C7 C9 . 1.527(3) ?
  C7 C10 . 1.529(4) ?
  C7 C8 . 1.527(4) ?
  C8 H8A . 0.98 ?
  C8 H8B . 0.98 ?
  C8 H8C . 0.98 ?
  C9 H9A . 0.98 ?
  C9 H9B . 0.98 ?
  C9 H9C . 0.98 ?
  C10 H10A . 0.98 ?
  C10 H10B . 0.98 ?
  C10 H10C . 0.98 ?
  C11 H11A . 0.98 ?
  C11 H11B . 0.98 ?
  C11 H11C . 0.98 ?
_cod_database_code 2202609