#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101558.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_8101558
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Ethyl (Z)-2-hydroxyimino-2-(methylsulfanyl)acetate
;
loop_
_publ_author_name
'Cousson, Alain'
'Coustard, Jean-Marie'
_chemical_formula_structural  ' C5 H9 S N O3'
_chemical_formula_weight  163.19
_chemical_melting_point  ' 53-5 \%C'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_cell_setting
loop_
_symmetry_equiv_pos_as_xyz
 'X,Y,Z'
 '-X,-Y,-Z'
_cell_length_a  5.278(3)
_cell_angle_alpha  95.26(4)
_cell_length_b  8.235(4)
_cell_angle_beta  103.68(4)
_cell_length_c  9.667(2)
_cell_angle_gamma  102.16(4)
_cell_volume  394.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.37
_diffrn_ambient_temperature  300
_refine_ls_R_factor_obs  0.065575
_refine_ls_wR_factor_obs  0.078575
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 S(1) 0.1246(2) 0.1687(2) 0.1469(1) 0.0597 1.0000 Uani
 C(1) 0.817(1) 0.3228(8) 0.7917(6) 0.0820 1.0000 Uani
 C(2) 0.828(1) 0.3466(6) 0.6435(5) 0.0555 1.0000 Uani
 C(3) 0.5087(9) 0.2836(5) 0.4169(5) 0.0437 1.0000 Uani
 C(4) 0.2463(8) 0.1747(5) 0.3311(4) 0.0397 1.0000 Uani
 C(5) 0.415(1) 0.2178(8) 0.0806(6) 0.0734 1.0000 Uani
 N(1) 0.1031(7) 0.0974(4) 0.4058(4) 0.0466 1.0000 Uani
 O(1) -0.1504(6) 0.0071(4) 0.3257(3) 0.0549 1.0000 Uani
 O(2) 0.5837(6) 0.2410(3) 0.5456(3) 0.0498 1.0000 Uani
 O(3) 0.6322(8) 0.3986(4) 0.3744(4) 0.0668 1.0000 Uani
 H(1) -0.2625 -0.0567 0.3825 0.172(8) 1.0000 Uiso
 H(11) 0.9856 0.3952 0.8610 0.131(8) 1.0000 Uiso
 H(12) 0.6579 0.3547 0.8134 0.131(8) 1.0000 Uiso
 H(13) 0.8099 0.2023 0.8032 0.131(8) 1.0000 Uiso
 H(21) 0.8332 0.4672 0.6327 0.109(8) 1.0000 Uiso
 H(22) 0.9852 0.3149 0.6225 0.109(8) 1.0000 Uiso
 H(51) 0.3608 0.2164 -0.0263 0.107(8) 1.0000 Uiso
 H(52) 0.5307 0.3298 0.1283 0.107(8) 1.0000 Uiso
 H(53) 0.5227 0.1299 0.1008 0.107(8) 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
  S(1)  0.0534(7)  0.0761(9)  0.0507(7)  0.0088(5)  0.0131(5)  0.0108(6)
  C(1)  0.108(5)  0.071(4)  0.063(3)  -0.001(3)  0.000(3)  0.013(3)
  C(2)  0.051(3)  0.043(2)  0.068(3)  -0.004(2)  0.002(2)  0.004(2)
  C(3)  0.054(2)  0.028(2)  0.056(2)  0.004(2)  0.016(2)  0.011(2)
  C(4)  0.053(2)  0.026(2)  0.051(2)  0.004(2)  0.016(2)  0.014(2)
  C(5)  0.070(3)  0.104(5)  0.061(3)  0.009(3)  0.029(3)  0.018(3)
  N(1)  0.052(2)  0.036(2)  0.051(2)  0.002(1)  0.012(2)  0.005(1)
  O(1)  0.051(2)  0.051(2)  0.059(2)  0.007(1)  0.012(1)  -0.002(1)
  O(2)  0.057(2)  0.035(2)  0.055(2)  0.004(1)  0.007(1)  0.003(1)
  O(3)  0.073(2)  0.055(2)  0.075(2)  0.017(2)  0.012(2)  -0.009(2)
_refine_ls_abs_structure_Rogers 1.000
  'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C4 . 1.737(4)  yes
S1 . C5 . 1.779(6)  yes
C1 . C2 . 1.476(8)  yes
C1 . H11 . 1.008(6)  yes
C1 . H12 . 0.993(8)  yes
C1 . H13 . 1.002(6)  yes
C2 . O2 . 1.453(5)  yes
C2 . H21 . 1.003(5)  yes
C2 . H22 . 0.981(5)  yes
C3 . C4 . 1.486(6)  yes
C3 . O2 . 1.316(5)  yes
C3 . O3 . 1.195(5)  yes
C4 . N1 . 1.279(5)  yes
C5 . H51 . 1.003(5)  yes
C5 . H52 . 0.995(6)  yes
C5 . H53 . 1.018(6)  yes
N1 . O1 . 1.388(5)  yes
O1 . H1 . 1.001(3)  yes