#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101174.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_4101174
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0571646
_journal_year                    2006
_chemical_formula_sum            'C18 H22 N2 O6 S'
_chemical_formula_weight         394.44
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2640(17)
_cell_length_b                   14.793(3)
_cell_length_c                   15.532(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1898.8(7)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.380
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4101174
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.01823(8) 0.52346(4) 0.51666(4) 0.05152(18) Uani 1 1 d . . .
O1 O -0.1128(2) 0.58054(12) 0.53862(15) 0.0727(6) Uani 1 1 d . . .
O2 O 0.0849(2) 0.52521(14) 0.43257(11) 0.0715(5) Uani 1 1 d . . .
O3 O 0.6501(2) 0.51093(16) 0.74469(12) 0.0771(6) Uani 1 1 d . . .
O4 O 0.4967(3) 0.63041(12) 0.77368(12) 0.0686(5) Uani 1 1 d . . .
O5 O 0.44419(19) 0.57666(11) 0.56277(10) 0.0493(4) Uani 1 1 d . . .
O6 O 0.5430(3) 0.46392(12) 0.41931(12) 0.0751(6) Uani 1 1 d . . .
N1 N 0.1663(2) 0.54971(11) 0.58327(13) 0.0453(5) Uani 1 1 d . . .
N2 N 0.6508(3) 0.59585(15) 0.37020(14) 0.0600(6) Uani 1 1 d . . .
H2 H 0.7079 0.5730 0.3294 0.072 Uiso 1 1 calc R . .
C1 C -0.1367(3) 0.39564(18) 0.60964(18) 0.0597(7) Uani 1 1 d . . .
H1 H -0.1913 0.4432 0.6358 0.072 Uiso 1 1 calc R . .
C2 C -0.1594(4) 0.3074(2) 0.6369(2) 0.0769(9) Uani 1 1 d . . .
H2A H -0.2314 0.2949 0.6813 0.092 Uiso 1 1 calc R . .
C3 C -0.0753(4) 0.23862(19) 0.5982(2) 0.0760(9) Uani 1 1 d . . .
H3 H -0.0896 0.1797 0.6176 0.091 Uiso 1 1 calc R . .
C4 C 0.0276(4) 0.25448(18) 0.5327(2) 0.0716(8) Uani 1 1 d . . .
H4 H 0.0824 0.2066 0.5071 0.086 Uiso 1 1 calc R . .
C5 C 0.0517(3) 0.34107(16) 0.50362(17) 0.0599(7) Uani 1 1 d . . .
H5 H 0.1225 0.3524 0.4584 0.072 Uiso 1 1 calc R . .
C6 C -0.0310(3) 0.41088(15) 0.54269(15) 0.0460(5) Uani 1 1 d . . .
C7 C 0.1230(3) 0.56867(17) 0.66958(17) 0.0545(6) Uani 1 1 d . . .
H7 H 0.0246 0.5972 0.6799 0.065 Uiso 1 1 calc R . .
C8 C 0.2144(3) 0.54808(18) 0.73578(17) 0.0599(7) Uani 1 1 d . . .
H8 H 0.1824 0.5682 0.7899 0.072 Uiso 1 1 calc R . .
C9 C 0.3648(3) 0.49496(17) 0.72958(15) 0.0535(6) Uani 1 1 d . . .
H9 H 0.3566 0.4473 0.7732 0.064 Uiso 1 1 calc R . .
C10 C 0.3710(3) 0.44726(16) 0.64286(14) 0.0506(6) Uani 1 1 d . . .
H10A H 0.4795 0.4242 0.6336 0.061 Uiso 1 1 calc R . .
H10B H 0.2976 0.3961 0.6439 0.061 Uiso 1 1 calc R . .
C11 C 0.3261(3) 0.50824(15) 0.56901(14) 0.0434(5) Uani 1 1 d . . .
H11 H 0.3241 0.4732 0.5155 0.052 Uiso 1 1 calc R . .
C12 C 0.5201(3) 0.54613(18) 0.74881(14) 0.0564(6) Uani 1 1 d . . .
C13 C 0.6401(5) 0.6825(3) 0.7971(2) 0.0901(11) Uani 1 1 d . . .
H13A H 0.7216 0.6423 0.8205 0.108 Uiso 1 1 calc R . .
H13B H 0.6121 0.7262 0.8411 0.108 Uiso 1 1 calc R . .
C14 C 0.7062(5) 0.7298(3) 0.7216(3) 0.1011(12) Uani 1 1 d . . .
H14A H 0.7393 0.6863 0.6793 0.121 Uiso 1 1 calc R . .
H14B H 0.7977 0.7654 0.7388 0.121 Uiso 1 1 calc R . .
H14C H 0.6246 0.7685 0.6976 0.121 Uiso 1 1 calc R . .
C15 C 0.4629(3) 0.61078(14) 0.47795(15) 0.0465(5) Uani 1 1 d . . .
H15 H 0.3565 0.6236 0.4529 0.056 Uiso 1 1 calc R . .
C16 C 0.5660(3) 0.69498(16) 0.47644(18) 0.0580(6) Uani 1 1 d . . .
H16A H 0.6437 0.6946 0.5232 0.070 Uiso 1 1 calc R . .
H16B H 0.4996 0.7488 0.4810 0.070 Uiso 1 1 calc R . .
C17 C 0.6508(4) 0.69109(19) 0.38985(19) 0.0663(7) Uani 1 1 d . . .
H17A H 0.5919 0.7252 0.3467 0.080 Uiso 1 1 calc R . .
H17B H 0.7603 0.7144 0.3938 0.080 Uiso 1 1 calc R . .
C18 C 0.5556(3) 0.54638(16) 0.42010(15) 0.0511(6) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.415(2) . ?
S1 O2 1.418(2) . ?
S1 N1 1.649(2) . ?
S1 C6 1.761(2) . ?
O3 C12 1.195(3) . ?
O4 C12 1.319(3) . ?
O4 C13 1.459(4) . ?
O5 C11 1.409(3) . ?
O5 C15 1.419(3) . ?
O6 C18 1.224(3) . ?
N1 C7 1.415(3) . ?
N1 C11 1.473(3) . ?
N2 C18 1.325(3) . ?
N2 C17 1.442(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.385(4) . ?
C2 C3 1.371(5) . ?
C3 C4 1.346(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.379(3) . ?
C7 C8 1.312(4) . ?
C8 C9 1.473(4) . ?
C9 C10 1.521(3) . ?
C9 C12 1.520(4) . ?
C10 C11 1.506(3) . ?
C13 C14 1.470(5) . ?
C15 C16 1.509(3) . ?
C15 C18 1.517(3) . ?
C16 C17 1.518(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9727734
