#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008961.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_2008961
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
2,2,6,6-Tetramethyl-4-(methylsulfonyloxy)piperidinyl 1-oxide
;
loop_
_publ_author_name
  'Homrighausen, Craig L.'
  'Krause Bauer, Jeanette A.'
_chemical_formula_sum  'C10 H20 N O4 S'
_chemical_formula_weight  250.33
_chemical_melting_point  '91-92\% C'
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.951(3)
_cell_length_b  9.977(2)
_cell_length_c  11.131(2)
_cell_angle_alpha  90.00
_cell_angle_beta  113.52(3)
_cell_angle_gamma  90.00
_cell_volume  1318.8(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  297(2)
_exptl_crystal_density_diffrn  1.261
_diffrn_ambient_temperature  297(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.86464(5) 0.29787(7) 0.14934(6) 0.0450(2) Uani d . 1 . S
  O1 0.62040(15) 0.7505(2) 0.3926(2) 0.0627(6) Uani d . 1 . O
  O2 0.95838(15) 0.3769(2) 0.2272(2) 0.0665(6) Uani d . 1 . O
  O3 0.75320(13) 0.3775(2) 0.11908(15) 0.0466(4) Uani d . 1 . O
  O4 0.8566(2) 0.2515(2) 0.0248(2) 0.0647(6) Uani d . 1 . O
  N1 0.6504(2) 0.6670(2) 0.3249(2) 0.0427(5) Uani d . 1 . N
  C1 0.8547(3) 0.1598(3) 0.2404(3) 0.0657(8) Uani d . 1 . C
  H1A 0.7914 0.1059 0.1881 0.098 Uiso calc R 1 . H
  H1B 0.8451 0.1902 0.3171 0.098 Uiso calc R 1 . H
  H1C 0.9224 0.1075 0.2662 0.098 Uiso calc R 1 . H
  C2 0.5827(2) 0.5410(2) 0.2863(3) 0.0443(6) Uani d . 1 . C
  C3 0.6138(2) 0.4635(3) 0.1869(2) 0.0470(6) Uani d . 1 . C
  H3A 0.5843 0.3731 0.1793 0.056 Uiso calc R 1 . H
  H3B 0.5782 0.5061 0.1018 0.056 Uiso calc R 1 . H
  C4 0.7388(2) 0.4569(2) 0.2237(2) 0.0377(5) Uani d . 1 . C
  H4 0.7767(2) 0.4131(2) 0.3090(2) 0.045 Uiso calc R 1 . H
  C5 0.7828(2) 0.5969(2) 0.2269(2) 0.0427(6) Uani d . 1 . C
  H5A 0.7433 0.6388 0.1421 0.051 Uiso calc R 1 . H
  H5B 0.8621 0.5929 0.2431 0.051 Uiso calc R 1 . H
  C6 0.7678(2) 0.6820(2) 0.3326(2) 0.0426(6) Uani d . 1 . C
  C7 0.6034(3) 0.4576(3) 0.4087(3) 0.0665(8) Uani d . 1 . C
  H7A 0.6813 0.4322 0.4485 0.100 Uiso calc R 1 . H
  H7B 0.5574 0.3785 0.3849 0.100 Uiso calc R 1 . H
  H7C 0.5845 0.5096 0.4697 0.100 Uiso calc R 1 . H
  C8 0.4590(2) 0.5814(3) 0.2230(3) 0.0704(9) Uani d . 1 . C
  H8A 0.4461 0.6340 0.1461 0.106 Uiso calc R 1 . H
  H8B 0.4402 0.6333 0.2840 0.106 Uiso calc R 1 . H
  H8C 0.4130 0.5024 0.1991 0.106 Uiso calc R 1 . H
  C9 0.8518(2) 0.6423(3) 0.4696(3) 0.0612(8) Uani d . 1 . C
  H9A 0.8404 0.6975 0.5338 0.092 Uiso calc R 1 . H
  H9B 0.9272 0.6544 0.4754 0.092 Uiso calc R 1 . H
  H9C 0.8407 0.5499 0.4856 0.092 Uiso calc R 1 . H
  C10 0.7833(2) 0.8300(3) 0.3081(3) 0.0662(9) Uani d . 1 . C
  H10A 0.7738 0.8835 0.3746 0.099 Uiso calc R 1 . H
  H10B 0.7283 0.8556 0.2237 0.099 Uiso calc R 1 . H
  H10C 0.8575 0.8437 0.3106 0.099 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 0.0479(3) 0.0520(4) 0.0413(3) 0.0002(3) 0.0245(3) -0.0062(3)
  O1 0.0539(11) 0.0527(11) 0.094(2) -0.0018(9) 0.0424(11) -0.0185(11)
  O2 0.0436(10) 0.0761(14) 0.0796(14) -0.0062(10) 0.0242(10) -0.0210(11)
  O3 0.0458(10) 0.0549(11) 0.0362(9) 0.0032(8) 0.0136(7) -0.0078(8)
  O4 0.0879(14) 0.0726(13) 0.0498(11) 0.0026(11) 0.0447(10) -0.0086(10)
  N1 0.0370(10) 0.0386(12) 0.0559(12) 0.0006(9) 0.0222(9) -0.0004(9)
  C1 0.096(2) 0.055(2) 0.055(2) 0.013(2) 0.040(2) 0.0066(14)
  C2 0.0363(12) 0.0370(13) 0.064(2) -0.0005(10) 0.0241(11) 0.0003(12)
  C3 0.0384(13) 0.0429(14) 0.057(2) -0.0044(11) 0.0160(11) -0.0034(12)
  C4 0.0378(12) 0.0429(14) 0.0331(11) 0.0021(10) 0.0148(10) -0.0018(10)
  C5 0.0388(12) 0.0467(15) 0.0457(14) -0.0026(11) 0.0202(11) 0.0023(11)
  C6 0.0334(12) 0.0421(14) 0.0522(14) -0.0048(10) 0.0171(10) -0.0029(11)
  C7 0.081(2) 0.055(2) 0.088(2) 0.006(2) 0.060(2) 0.014(2)
  C8 0.0345(13) 0.057(2) 0.117(3) -0.0053(13) 0.028(2) -0.014(2)
  C9 0.0460(15) 0.076(2) 0.052(2) 0.0043(14) 0.0096(12) -0.0160(15)
  C10 0.060(2) 0.043(2) 0.110(3) -0.0099(13) 0.049(2) -0.005(2)
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 O2 . 1.417(2) y
  S1 O4 . 1.425(2) y
  S1 O3 . 1.562(2) y
  S1 C1 . 1.745(3) y
  O1 N1 . 1.283(3) y
  O3 C4 . 1.480(3) y
  N1 C2 . 1.495(3) y
  N1 C6 . 1.496(3) y
  C2 C7 . 1.526(4) y
  C2 C8 . 1.524(4) y
  C2 C3 . 1.529(3) y
  C3 C4 . 1.505(3) y
  C4 C5 . 1.504(3) y
  C5 C6 . 1.526(3) y
  C6 C10 . 1.529(3) y
  C6 C9 . 1.530(3) y