#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202190.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_2202190
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o726
_journal_page_last  o727
_publ_section_title
;
zwitterionic 2-(methylamino)ethanesulfonic acid
;
loop_
_publ_author_name
  'John  A. Kalaitzis'
  'Priscila de Almeida Leone'
  'Ronald J. Quinn'
  'Peter C. Healy'
_chemical_name_common  'N-methyl taurine'
_chemical_formula_moiety  'C3 H9 N O3 S'
_chemical_formula_sum  'C3 H9 N O3 S'
_chemical_formula_iupac  'C3 H9 N O3 S'
_chemical_formula_weight  139.18
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,-z
  -x,1/2+y,1/2-z
_cell_length_a  9.061(3)
_cell_length_b  11.931(3)
_cell_length_c  5.4924(15)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  593.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.557
_diffrn_ambient_temperature  295
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_type_symbol
  S1 0.43693(6) 0.14685(4) 0.65892(11) 0.0246(2) Uani . . 1.000 S
  O1 0.4695(2) 0.02903(14) 0.7028(3) 0.0352(5) Uani . . 1.000 O
  O2 0.4186(2) 0.16966(15) 0.3985(3) 0.0345(5) Uani . . 1.000 O
  O3 0.5385(2) 0.22346(18) 0.7776(4) 0.0434(6) Uani . . 1.000 O
  N1 -0.0013(2) 0.12425(16) 0.8055(4) 0.0283(6) Uani . . 1.000 N
  C1 0.2625(3) 0.17323(19) 0.7963(4) 0.0280(6) Uani . . 1.000 C
  C2 0.1429(2) 0.10053(18) 0.6876(4) 0.0254(6) Uani . . 1.000 C
  C3 -0.1270(3) 0.0623(2) 0.6983(5) 0.0370(8) Uani . . 1.000 C
  H1 0.26920 0.15830 0.96600 0.0340 Uiso . . 1.000 H
  H2 0.23730 0.24990 0.77280 0.0340 Uiso . . 1.000 H
  H3 0.16740 0.02380 0.71070 0.0310 Uiso . . 1.000 H
  H4 0.13530 0.11560 0.51780 0.0310 Uiso . . 1.000 H
  H5 0.00520 0.10670 0.95570 0.0340 Uiso . . 1.000 H
  H6 -0.01880 0.19410 0.79380 0.0340 Uiso . . 1.000 H
  H7 -0.21470 0.07870 0.78630 0.0450 Uiso . . 1.000 H
  H8 -0.13910 0.08380 0.53300 0.0450 Uiso . . 1.000 H
  H9 -0.10800 -0.01610 0.70630 0.0450 Uiso . . 1.000 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 0.0246(3) 0.0251(3) 0.0241(3) -0.0024(2) 0.0023(2) -0.0027(2)
  O1 0.0403(10) 0.0305(8) 0.0347(10) 0.0088(7) 0.0035(8) 0.0033(7)
  O2 0.0455(11) 0.0326(8) 0.0253(8) -0.0011(8) 0.0048(8) 0.0053(7)
  O3 0.0315(9) 0.0519(11) 0.0469(11) -0.0144(9) 0.0029(9) -0.0189(10)
  N1 0.0245(9) 0.0322(10) 0.0283(11) 0.0004(8) 0.0018(9) -0.0025(9)
  C1 0.0254(10) 0.0283(10) 0.0302(11) 0.0007(9) 0.0052(9) -0.0081(9)
  C2 0.0242(9) 0.0264(9) 0.0256(11) -0.0001(8) 0.0023(10) -0.0030(9)
  C3 0.0262(11) 0.0404(13) 0.0444(16) -0.0051(10) -0.0047(12) 0.0019(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 O1 . . 1.4564(18) yes
  S1 O2 . . 1.4654(18) yes
  S1 O3 . . 1.452(2) yes
  S1 C1 . . 1.779(3) yes
  N1 C2 . . 1.485(3) yes
  N1 C3 . . 1.480(3) yes
  N1 H5 . . 0.8532 no
  N1 H6 . . 0.8508 no
  C1 C2 . . 1.511(3) no
  C1 H1 . . 0.9509 no
  C1 H2 . . 0.9516 no
  C2 H3 . . 0.9505 no
  C2 H4 . . 0.9523 no
  C3 H7 . . 0.9505 no
  C3 H8 . . 0.9498 no
  C3 H9 . . 0.9521 no