#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008845.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_2008845
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
(R~S~)-(1R,2S,3R)-2-Methoxy-1,7,7-trimethyl-N-(4-nitrobenzylidene)bicyclo-
[2.2.1]heptane-3-sulfinamide
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Wei Zhu'
  'Guishu Yang'
  'Kaibai Yu'
_chemical_formula_sum  'C18 H24 N2 O4 S'
_chemical_formula_weight  364.45
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.844(3)
_cell_length_b  7.035(3)
_cell_length_c  17.696(7)
_cell_angle_alpha  90.00
_cell_angle_beta  100.60(3)
_cell_angle_gamma  90.00
_cell_volume  959.9(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.261
_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
  S 0.84085(14) 0.8237(2) 0.28790(6) 0.0697(4) Uani d . 1 . . S
  O1 0.7194(3) 0.8558(8) 0.34084(15) 0.1073(16) Uani d . 1 . . O
  O2 0.5548(4) 0.7555(6) 0.17599(15) 0.0774(11) Uani d . 1 . . O
  O3 1.8408(4) 0.7662(8) 0.59014(19) 0.1097(16) Uani d . 1 . . O
  O4 1.7055(4) 0.7630(9) 0.6839(2) 0.138(2) Uani d . 1 . . O
  N1 1.0447(4) 0.7769(6) 0.33766(16) 0.0610(11) Uani d . 1 . . N
  N2 1.7091(5) 0.7635(7) 0.6162(2) 0.0799(15) Uani d . 1 . . N
  C1 1.5415(5) 0.7682(8) 0.5627(2) 0.0625(14) Uani d . 1 . . C
  C2 1.5414(5) 0.7717(8) 0.4855(2) 0.0670(16) Uani d . 1 . . C
  H2 1.6453 0.7691 0.4673 0.080 Uiso calc R 1 . . H
  C3 1.3848(5) 0.7791(8) 0.4347(2) 0.0662(15) Uani d . 1 . . C
  H3 1.3829 0.7824 0.3820 0.079 Uiso calc R 1 . . H
  C4 1.2311(5) 0.7815(8) 0.4623(2) 0.0586(14) Uani d . 1 . . C
  C5 1.2359(5) 0.7777(9) 0.5411(2) 0.0769(18) Uani d . 1 . . C
  H5 1.1330 0.7814 0.5600 0.092 Uiso calc R 1 . . H
  C6 1.3923(5) 0.7685(8) 0.5913(2) 0.0713(17) Uani d . 1 . . C
  H6 1.3956 0.7626 0.6440 0.086 Uiso calc R 1 . . H
  C7 1.0627(5) 0.7993(9) 0.4101(2) 0.0697(15) Uani d . 1 . . C
  H7 0.9653 0.8282 0.4309 0.084 Uiso calc R 1 . . H
  C8 0.8010(6) 0.5825(7) 0.2526(2) 0.0615(14) Uani d . 1 . . C
  H8 0.7947 0.5020 0.2972 0.074 Uiso calc R 1 . . H
  C9 0.9244(7) 0.4882(7) 0.2086(3) 0.0678(14) Uani d . 1 . . C
  H9 1.0461 0.5254 0.2245 0.081 Uiso calc R 1 . . H
  C10 0.8889(6) 0.2741(8) 0.2144(3) 0.111(2) Uani d . 1 . . C
  H10A 0.8884 0.2361 0.2670 0.133 Uiso calc R 1 . . H
  H10B 0.9737 0.1987 0.1940 0.133 Uiso calc R 1 . . H
  C11 0.7031(7) 0.2560(9) 0.1629(4) 0.129(2) Uani d . 1 . . C
  H11A 0.7034 0.1655 0.1216 0.154 Uiso calc R 1 . . H
  H11B 0.6184 0.2162 0.1933 0.154 Uiso calc R 1 . . H
  C12 0.6636(7) 0.4590(8) 0.1309(3) 0.0762(17) Uani d . 1 . . C
  C13 0.6208(6) 0.5714(8) 0.1981(3) 0.0724(17) Uani d . 1 . . C
  H13 0.5384 0.5010 0.2228 0.087 Uiso calc R 1 . . H
  C14 0.8453(7) 0.5321(8) 0.1238(2) 0.0707(16) Uani d . 1 . . C
  C15 0.8554(5) 0.7412(9) 0.1022(2) 0.0831(18) Uani d . 1 . . C
  H15A 0.9747 0.7778 0.1067 0.100 Uiso calc R 1 . . H
  H15B 0.8015 0.8175 0.1362 0.100 Uiso calc R 1 . . H
  H15C 0.7963 0.7598 0.0503 0.100 Uiso calc R 1 . . H
  C16 0.9312(7) 0.4220(11) 0.0664(3) 0.147(3) Uani d . 1 . . C
  H16A 0.8647 0.4380 0.0156 0.176 Uiso calc R 1 . . H
  H16B 0.9362 0.2895 0.0797 0.176 Uiso calc R 1 . . H
  H16C 1.0466 0.4692 0.0680 0.176 Uiso calc R 1 . . H
  C17 0.5214(7) 0.4639(10) 0.0596(2) 0.110(2) Uani d . 1 . . C
  H17A 0.4269 0.3841 0.0674 0.132 Uiso calc R 1 . . H
  H17B 0.5669 0.4188 0.0161 0.132 Uiso calc R 1 . . H
  H17C 0.4807 0.5920 0.0502 0.132 Uiso calc R 1 . . H
  C18 0.3890(5) 0.8009(13) 0.1932(3) 0.138(3) Uani d . 1 . . C
  H18A 0.3305 0.8885 0.1556 0.165 Uiso calc R 1 . . H
  H18B 0.4035 0.8578 0.2433 0.165 Uiso calc R 1 . . H
  H18C 0.3213 0.6870 0.1924 0.165 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
  S 0.0706(7) 0.0734(10) 0.0600(7) 0.0010(10) -0.0016(6) -0.0060(9)
  O1 0.0712(18) 0.183(5) 0.0664(17) 0.029(3) 0.0095(15) -0.033(3)
  O2 0.0614(19) 0.093(4) 0.075(2) 0.007(2) 0.0048(15) 0.001(2)
  O3 0.0455(17) 0.158(5) 0.124(3) -0.005(3) 0.0107(18) -0.006(3)
  O4 0.080(2) 0.240(7) 0.082(2) -0.012(4) -0.0149(19) -0.015(4)
  N1 0.0618(19) 0.068(3) 0.0509(19) -0.015(2) 0.0041(16) -0.012(2)
  N2 0.057(2) 0.100(4) 0.078(3) -0.005(3) -0.002(3) -0.012(3)
  C1 0.051(2) 0.066(4) 0.067(3) -0.005(3) 0.002(2) -0.013(3)
  C2 0.057(3) 0.077(5) 0.069(3) -0.004(3) 0.015(2) -0.013(4)
  C3 0.072(3) 0.074(4) 0.052(2) 0.002(4) 0.010(2) -0.007(3)
  C4 0.052(2) 0.074(4) 0.049(2) -0.003(3) 0.006(2) -0.016(3)
  C5 0.053(2) 0.118(6) 0.060(3) -0.006(4) 0.008(2) -0.014(4)
  C6 0.054(2) 0.102(5) 0.055(2) -0.005(4) 0.002(2) -0.010(3)
  C7 0.059(2) 0.081(4) 0.066(3) -0.008(4) 0.004(2) -0.015(4)
  C8 0.069(3) 0.054(4) 0.054(3) -0.019(3) -0.007(3) 0.008(3)
  C9 0.078(3) 0.041(3) 0.073(3) 0.004(3) -0.014(3) -0.002(3)
  C10 0.125(5) 0.062(5) 0.118(4) 0.013(4) -0.053(3) -0.001(4)
  C11 0.145(5) 0.054(4) 0.152(5) -0.016(4) -0.064(4) 0.007(4)
  C12 0.082(4) 0.053(4) 0.076(4) -0.004(3) -0.032(3) -0.008(3)
  C13 0.073(4) 0.075(5) 0.063(3) -0.032(3) -0.007(3) 0.012(3)
  C14 0.084(4) 0.080(5) 0.042(3) 0.024(4) -0.004(3) -0.013(3)
  C15 0.078(3) 0.117(6) 0.054(3) 0.005(4) 0.009(2) 0.027(3)
  C16 0.146(5) 0.180(8) 0.103(4) 0.073(6) -0.007(4) -0.054(5)
  C17 0.116(4) 0.103(5) 0.089(4) 0.001(4) -0.037(3) -0.009(4)
  C18 0.064(3) 0.213(9) 0.132(4) 0.017(6) 0.008(3) -0.020(7)
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
  S O1 . 1.471(3) ?
  S N1 . 1.710(3) ?
  S C8 . 1.815(5) ?
  O2 C13 . 1.423(6) ?
  O2 C18 . 1.426(4) ?
  O3 N2 . 1.207(4) ?
  O4 N2 . 1.204(4) ?
  N1 C7 . 1.274(4) ?
  N2 C1 . 1.472(5) ?
  C1 C6 . 1.358(4) ?
  C1 C2 . 1.367(5) ?
  C2 C3 . 1.383(4) ?
  C3 C4 . 1.382(4) ?
  C4 C5 . 1.388(4) ?
  C4 C7 . 1.471(5) ?
  C5 C6 . 1.378(4) ?
  C8 C9 . 1.503(6) ?
  C8 C13 . 1.560(5) ?
  C9 C10 . 1.539(8) ?
  C9 C14 . 1.546(6) ?
  C10 C11 . 1.576(6) ?
  C11 C12 . 1.546(8) ?
  C12 C13 . 1.515(7) ?
  C12 C17 . 1.524(6) ?
  C12 C14 . 1.542(7) ?
  C14 C15 . 1.525(7) ?
  C14 C16 . 1.529(6) ?