#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202492.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_2202492
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1400
_journal_page_last  o1402
_publ_section_title
;
Ethyl cis-3-(2-methoxyphenyl)-1-4-thiazine-2-carboxylate 1,1-dioxide at 150 K
;
_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
  'M.Subha Nandhini'
  'R.Banurekha'
  'R.V. Krishnakumar'
  'A.Mostad'
  'N. Bhavani'
  'S. Perumal'
  'S.Natarajan'
_chemical_formula_moiety  'C14 H19 N O5 S'
_chemical_formula_sum  'C14 H19 N O5 S'
_chemical_formula_iupac  'C14 H19 N O5 S'
_chemical_formula_weight  313.37
_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  25.706(5)
_cell_length_b  9.7180(19)
_cell_length_c  12.245(2)
_cell_angle_alpha  90.00
_cell_angle_beta  93.44(3)
_cell_angle_gamma  90.00
_cell_volume  3053.4(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.363
_diffrn_ambient_temperature  293(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 0.322714(12) 0.14726(3) 0.23218(3) 0.01968(13) Uani d . 1 . . S
  O1 0.35941(4) 0.11629(11) 0.15045(8) 0.0267(2) Uani d . 1 . . O
  O2 0.27908(4) 0.23532(11) 0.20095(9) 0.0288(3) Uani d . 1 . . O
  O3 0.41381(4) 0.04073(12) 0.39844(11) 0.0357(3) Uani d . 1 . . O
  O4 0.44836(4) 0.24755(12) 0.36081(9) 0.0286(3) Uani d . 1 . . O
  O5 0.33309(4) 0.50833(10) 0.44500(8) 0.0243(2) Uani d . 1 . . O
  N1 0.30418(5) 0.09722(13) 0.48119(10) 0.0236(3) Uani d . 1 . . N
  H1N 0.3298(8) 0.043(2) 0.5029(15) 0.029(5) Uiso d . 1 . . H
  C1 0.35721(5) 0.22912(13) 0.34544(10) 0.0175(3) Uani d . 1 . . C
  H1 0.3640 0.3247 0.3249 0.021 Uiso calc R 1 . . H
  C2 0.32297(5) 0.23077(14) 0.44831(11) 0.0191(3) Uani d . 1 . . C
  H2 0.2923 0.2877 0.4293 0.023 Uiso calc R 1 . . H
  C3 0.27169(6) 0.02871(15) 0.39572(12) 0.0267(3) Uani d . 1 . . C
  H3A 0.2419 0.0870 0.3764 0.032 Uiso calc R 1 . . H
  H3B 0.2586 -0.0562 0.4253 0.032 Uiso calc R 1 . . H
  C4 0.29924(6) -0.00532(15) 0.29055(12) 0.0252(3) Uani d . 1 . . C
  H4A 0.2750 -0.0506 0.2385 0.030 Uiso calc R 1 . . H
  H4B 0.3281 -0.0676 0.3077 0.030 Uiso calc R 1 . . H
  C5 0.40920(5) 0.15926(15) 0.37093(11) 0.0218(3) Uani d . 1 . . C
  C6 0.50085(6) 0.1969(2) 0.39315(15) 0.0386(4) Uani d . 1 . . C
  H6A 0.5261 0.2414 0.3491 0.046 Uiso calc R 1 . . H
  H6B 0.5025 0.0986 0.3802 0.046 Uiso calc R 1 . . H
  C7 0.51395(7) 0.2258(2) 0.51068(16) 0.0466(5) Uani d . 1 . . C
  H7A 0.5483 0.1921 0.5306 0.070 Uiso calc R 1 . . H
  H7B 0.4892 0.1807 0.5543 0.070 Uiso calc R 1 . . H
  H7C 0.5128 0.3232 0.5232 0.070 Uiso calc R 1 . . H
  C8 0.35455(5) 0.30447(14) 0.53943(11) 0.0201(3) Uani d . 1 . . C
  C9 0.38086(6) 0.23571(16) 0.62550(11) 0.0258(3) Uani d . 1 . . C
  H9 0.37817 0.136 0.63040 0.031 Uiso calc R 1 . . H
  C10 0.41106(6) 0.30728(18) 0.70496(12) 0.0312(3) Uani d . 1 . . C
  H10 0.4293 0.2584 0.7636 0.037 Uiso calc R 1 . . H
  C11 0.41468(6) 0.44924(17) 0.69896(12) 0.0311(3) Uani d . 1 . . C
  H11 0.4349 0.4977 0.7531 0.037 Uiso calc R 1 . . H
  C12 0.38872(6) 0.52107(16) 0.61361(12) 0.0263(3) Uani d . 1 . . C
  H12 0.39115 0.618 0.61002 0.032 Uiso calc R 1 . . H
  C13 0.35913(5) 0.44876(15) 0.53350(11) 0.0208(3) Uani d . 1 . . C
  C14 0.33272(6) 0.65548(15) 0.43815(13) 0.0281(3) Uani d . 1 . . C
  H14A 0.3132 0.6835 0.3726 0.042 Uiso calc R 1 . . H
  H14B 0.3678 0.6886 0.4367 0.042 Uiso calc R 1 . . H
  H14C 0.3168 0.6929 0.5006 0.042 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 0.0228(2) 0.0165(2) 0.0195(2) -0.00136(12) -0.00074(13) -0.00127(11)
  O1 0.0362(6) 0.0230(5) 0.0213(5) -0.0020(4) 0.0058(4) -0.0030(4)
  O2 0.0282(5) 0.0260(5) 0.0310(6) 0.0016(4) -0.0085(4) -0.0006(4)
  O3 0.0278(6) 0.0274(6) 0.0520(7) 0.0069(4) 0.0021(5) 0.0073(5)
  O4 0.0177(5) 0.0374(6) 0.0304(6) -0.0038(4) -0.0001(4) 0.0033(4)
  O5 0.0303(5) 0.0176(5) 0.0242(5) 0.0000(4) -0.0036(4) -0.0005(4)
  N1 0.0250(6) 0.0203(6) 0.0260(6) -0.0034(5) 0.0053(5) 0.0020(5)
  C1 0.0189(6) 0.0162(6) 0.0174(6) -0.0015(5) 0.0013(5) 0.0006(5)
  C2 0.0196(6) 0.0176(6) 0.0203(6) 0.0002(5) 0.0036(5) 0.0004(5)
  C3 0.0245(7) 0.0230(7) 0.0332(8) -0.0075(5) 0.0072(6) -0.0022(6)
  C4 0.0285(7) 0.0176(7) 0.0297(7) -0.0054(5) 0.0036(6) -0.0022(5)
  C5 0.0203(7) 0.0271(7) 0.0182(6) 0.0011(5) 0.0025(5) 0.0000(5)
  C6 0.0167(7) 0.0545(11) 0.0446(10) 0.0000(7) 0.0007(6) -0.0005(8)
  C7 0.0304(9) 0.0681(13) 0.0401(10) 0.0037(8) -0.0071(7) 0.0084(9)
  C8 0.0212(6) 0.0213(7) 0.0183(6) -0.0005(5) 0.0060(5) -0.0018(5)
  C9 0.0329(8) 0.0254(7) 0.0194(7) 0.0019(6) 0.0041(6) 0.0018(5)
  C10 0.0381(8) 0.0367(9) 0.0185(7) 0.0048(7) -0.0015(6) 0.0015(6)
  C11 0.0341(8) 0.0362(9) 0.0225(7) 0.0002(7) -0.0033(6) -0.0087(6)
  C12 0.0295(7) 0.0241(7) 0.0254(7) -0.0007(6) 0.0024(6) -0.0056(6)
  C13 0.0211(6) 0.0228(7) 0.0189(6) 0.0008(5) 0.0034(5) -0.0007(5)
  C14 0.0322(8) 0.0182(7) 0.0332(8) -0.0004(5) -0.0033(6) 0.0020(6)
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 O2 . 1.4440(11) yes
  S O1 . 1.4476(11) yes
  S C4 . 1.7678(15) yes
  S C1 . 1.7874(14) yes
  O3 C5 . 1.2039(19) yes
  O4 C5 . 1.3341(18) yes
  O4 C6 . 1.4682(18) yes
  O5 C13 . 1.3677(17) yes
  O5 C14 . 1.4325(17) yes
  N1 C2 . 1.4501(17) yes
  N1 C3 . 1.4599(19) yes
  N1 H1N . 0.87(2) ?
  C1 C5 . 1.5146(18) ?
  C1 C2 . 1.5796(18) ?
  C1 H1 . 0.98 ?
  C2 C8 . 1.5194(19) ?
  C2 H2 . 0.98 ?
  C3 C4 . 1.542(2) ?
  C3 H3A . 0.97 ?
  C3 H3B . 0.97 ?
  C4 H4A . 0.97 ?
  C4 H4B . 0.97 ?
  C6 C7 . 1.485(3) ?
  C6 H6A . 0.97 ?
  C6 H6B . 0.97 ?
  C7 H7A . 0.96 ?
  C7 H7B . 0.96 ?
  C7 H7C . 0.96 ?
  C8 C9 . 1.389(2) ?
  C8 C13 . 1.409(2) ?
  C9 C10 . 1.394(2) ?
  C9 H9 . 0.97 ?
  C10 C11 . 1.385(2) ?
  C10 H10 . 0.96 ?
  C11 C12 . 1.393(2) ?
  C11 H11 . 0.94 ?
  C12 C13 . 1.395(2) ?
  C12 H12 . 0.95 ?
  C14 H14A . 0.96 ?
  C14 H14B . 0.96 ?
  C14 H14C . 0.96 ?
_cod_database_code 2202492