#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200934.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_2200934
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o165
_journal_page_last  o166
_publ_section_title
;
Benzyl (1R*,3S*)-3,6-dihydro-3-methyl-1\l^4^,2-thiazine-2-carboxylate 1-oxide
;
loop_
_publ_author_name
  'Hansen, Lars Kr.'
  'Bayer, Annette'
  'Gautun, Odd R.'
_chemical_formula_moiety  'C13 H15 N O3 S'
_chemical_formula_sum  'C13 H15 N O3 S'
_chemical_formula_iupac  'C13 H15 N O3 S'
_chemical_formula_weight  265.32
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.1961(14)
_cell_length_b  13.613(4)
_cell_length_c  15.842(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1336.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.319
_diffrn_ambient_temperature  298(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  .08303(14)  .76417(5)  .73601(5)  .0617(2) Uani d . 1 . . S
  N1  .0832(4)  .87138(14)  .79177(13)  .0548(5) Uani d . 1 . . N
  O2  .2626(4) 1.01446(14)  .81665(14)  .0703(6) Uani d . 1 . . O
  O3  .3397(4)  .92319(13)  .70174(13)  .0672(6) Uani d . 1 . . O
  O1  .1581(4)  .68484(14)  .79119(17)  .0784(7) Uani d . 1 . . O
  C1  -.2064(6)  .7522(2)  .7315(2)  .0773(10) Uani d . 1 . . C
  H1A  -.2614  .7964  .6885  .100 Uiso calc R 1 . . H
  H1B  -.2419  .6857  .7144  .100 Uiso calc R 1 . . H
  C2  -.3174(6)  .7738(3)  .8126(3)  .0840(11) Uani d . 1 . . C
  H2  -.4525  .7457  .8209  .109 Uiso calc R 1 . . H
  C3  -.2422(6)  .8283(2)  .8725(3)  .0776(10) Uani d . 1 . . C
  H3  -.3306  .8371  .9193  .101 Uiso calc R 1 . . H
  C4  -.0279(5)  .8788(2)  .87440(18)  .0618(8) Uani d . 1 . . C
  H4  -.0553  .9487  .8848  .080 Uiso calc R 1 . . H
  C5  .1115(7)  .8417(3)  .9463(2)  .0845(11) Uani d . 1 . . C
  H5A  .1418  .7732  .9380  .118 Uiso calc R 1 . . H
  H5B  .0365  .8505  .9988  .118 Uiso calc R 1 . . H
  H5C  .2444  .8779  .9475  .118 Uiso calc R 1 . . H
  C6  .2329(5)  .94327(18)  .77302(17)  .0544(7) Uani d . 1 . . C
  C7  .4952(6)  .9954(2)  .6752(2)  .0796(11) Uani d . 1 . . C
  H7A  .5975 1.0082  .7202  .104 Uiso calc R 1 . . H
  H7B  .4230 1.0565  .6612  .104 Uiso calc R 1 . . H
  C8  .6100(5)  .9557(2)  .59927(19)  .0609(7) Uani d . 1 . . C
  C9  .5167(6)  .8866(2)  .54767(19)  .0717(9) Uani d . 1 . . C
  H9  .3792  .8633  .5599  .093 Uiso calc R 1 . . H
  C10  .6256(8)  .8516(3)  .4778(2)  .0929(13) Uani d . 1 . . C
  H10  .5617  .8042  .4438  .121 Uiso calc R 1 . . H
  C11  .8267(9)  .8862(3)  .4584(3)  .0990(13) Uani d . 1 . . C
  H11  .8985  .8629  .4109  .129 Uiso calc R 1 . . H
  C12  .9223(7)  .9551(3)  .5090(3)  .0955(13) Uani d . 1 . . C
  H12 1.0592  .9786  .4959  .124 Uiso calc R 1 . . H
  C13  .8148(6)  .9899(2)  .5798(2)  .0785(10) Uani d . 1 . . C
  H13  .8804 1.0364  .6143  .102 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  .0719(4)  .0461(3)  .0670(4)  -.0085(4)  .0011(4)  -.0093(3)
  N1  .0647(13)  .0431(10)  .0564(11)  -.0095(12)  .0069(13)  -.0045(9)
  O2  .0954(16)  .0457(10)  .0697(13)  -.0158(11)  .0131(13)  -.0106(9)
  O3  .0882(14)  .0519(10)  .0617(11)  -.0213(11)  .0171(11)  -.0058(9)
  O1  .0716(14)  .0483(10)  .1153(18)  .0117(10)  -.0143(15)  -.0034(12)
  C1  .081(2)  .0485(16)  .103(2)  -.0065(15)  -.038(2)  .0067(18)
  C2  .0530(17)  .0675(19)  .132(3)  -.0009(17)  -.005(2)  .015(2)
  C3  .064(2)  .0659(18)  .103(3)  -.0031(17)  .023(2)  .001(2)
  C4  .068(2)  .0519(14)  .0657(17)  -.0012(14)  .0152(15)  -.0060(14)
  C5  .097(3)  .097(2)  .0599(17)  -.007(2)  -.001(2)  -.0024(18)
  C6  .0654(16)  .0427(12)  .0551(15)  -.0053(12)  -.0006(15)  .0018(12)
  C7  .104(3)  .0561(17)  .078(2)  -.0282(17)  .0274(19)  -.0034(16)
  C8  .073(2)  .0476(13)  .0621(16)  -.0037(15)  .0055(16)  .0111(13)
  C9  .076(2)  .077(2)  .0620(18)  -.0027(18)  .0031(18)  .0033(17)
  C10  .117(4)  .093(3)  .068(2)  .001(3)  .013(2)  -.010(2)
  C11  .114(4)  .082(2)  .101(3)  .020(3)  .039(3)  .014(2)
  C12  .078(2)  .078(2)  .130(3)  .005(2)  .036(3)  .028(3)
  C13  .079(2)  .0601(18)  .096(3)  -.0075(18)  .007(2)  .0159(18)
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 O1 . 1.465(2) ?
  S1 N1 . 1.706(2) ?
  S1 C1 . 1.802(4) ?
  N1 C6 . 1.381(3) ?
  N1 C4 . 1.482(4) ?
  O2 C6 . 1.204(3) ?
  O3 C6 . 1.337(3) ?
  O3 C7 . 1.439(3) ?
  C1 C2 . 1.487(6) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.292(5) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.495(5) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.516(5) ?
  C4 H4 .  .9800 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  C7 C8 . 1.499(4) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C9 . 1.373(4) ?
  C8 C13 . 1.386(5) ?
  C9 C10 . 1.381(5) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.367(6) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.369(6) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.388(5) ?
  C12 H12 .  .9300 ?
  C13 H13 .  .9300 ?
_cod_database_code 2200934