#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000086.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_2000086
_chemical_formula_sum 'C13 H14 N2 O5 S1'
_journal_volume 46
_journal_year 1990
_journal_page_first 299
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
loop_
_publ_author_name
"M.T.Averbuch-Pouchot"
"A.Durif"
"M.H.Pera"
"A.Hamri"
_cell_volume    733.007
_exptl_crystal_density_diffrn 1.406
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 5.607(5)
_cell_length_b 13.296(5)
_cell_length_c 9.833(8)
_cell_angle_alpha 90
_cell_angle_beta 90.67(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.903(1) -0.2706(6) 0.2514(7)
C2 C 1.150(1) -0.2503(5) 0.2340(7)
C3 C 1.3461(9) -0.3813(4) 0.3730(5)
C4 C 1.4621(7) -0.4084(3) 0.5074(5)
C5 C 1.3981(9) -0.5137(3) 0.5532(6)
C6 C 1.1827(8) -0.3745(3) 0.6940(5)
C7 C 1.5235(7) -0.2621(3) 0.6506(4)
C8 C 1.4339(6) -0.1921(3) 0.7590(4)
C9 C 1.2201(7) -0.1400(3) 0.7396(4)
C10 C 1.1527(8) -0.0675(3) 0.8307(4)
C11 C 1.2995(8) -0.0485(3) 0.9415(4)
C12 C 1.5085(9) -0.1011(4) 0.9648(5)
C13 C 1.5757(7) -0.1725(3) 0.8727(4)
N1 N 1.2319(7) 0.0306(3) 1.0381(4)
N2 N 1.3905(6) -0.3421(3) 0.6176(3)
O1 O 1.2613(8) -0.2888(3) 0.3706(4)
O2 O 1.3373(7) -0.4371(3) 0.2776(4)
O3 O 1.7118(5) -0.2411(2) 0.5951(3)
O4 O 1.3533(8) 0.0452(4) 1.1382(4)
O5 O 1.0493(8) 0.0768(4) 1.0153(4)
S1 S 1.1130(3) -0.50000 0.6338(2)
H1 H 1.213(8) -0.171(4) 0.257(5)
H2 H 1.248(7) -0.275(3) 0.148(4)
H3 H 1.640(6) -0.409(3) 0.507(4)
H4 H 1.528(7) -0.546(3) 0.615(4)
H5 H 1.360(8) -0.560(4) 0.488(4)
H6 H 1.064(7) -0.320(4) 0.675(4)
H7 H 1.218(8) -0.379(3) 0.797(4)
H8 H 1.143(7) -0.151(3) 0.659(4)
H9 H 1.035(7) -0.019(3) 0.815(4)
H10? H 0.393(8) 0.421(4) 0.957(4)
H11 H 1.748(7) -0.200(3) 0.878(4)