#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020224.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_4020224
loop_
_publ_author_name
'Yolanda Arroyo'
'Ángela Meana'
'J. Félix Rodríguez'
'Mercedes Santos'
'M. Ascensión Sanz-Tejedor'
'José. L. García Ruano'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3914
_journal_page_last               3920
_journal_paper_doi               10.1021/jo050129x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C33 H20 N O S3'
_chemical_formula_weight         542.68
_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            8
_cell_length_a                   8.266(3)
_cell_length_b                   11.948(4)
_cell_length_c                   27.816(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2747.3(17)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.624
_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               4020224
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 -0.00345(11) 0.69054(7) 0.20663(3) 0.0546(3) Uani 1 1 d . . .
S2 S -0.07668(14) 1.04273(10) 0.11671(4) 0.0719(3) Uani 1 1 d . . .
S3 S 0.48391(13) 0.81277(10) 0.12837(4) 0.0786(4) Uani 1 1 d . . .
O1 O -0.0628(3) 0.7154(2) 0.15705(10) 0.0674(8) Uani 1 1 d . . .
O2 O 0.0008(5) 1.1243(3) 0.14948(10) 0.1001(11) Uani 1 1 d . . .
N1 N 0.0253(4) 0.9254(3) 0.11454(12) 0.0598(9) Uani 1 1 d . . .
H1A H -0.019(5) 0.876(3) 0.1290(14) 0.072 Uiso 1 1 d . . .
C1 C 0.1382(4) 0.7970(3) 0.22461(12) 0.0451(8) Uani 1 1 d . . .
C2 C 0.1277(5) 0.8211(3) 0.27343(13) 0.0586(10) Uani 1 1 d . . .
H2 H 0.0593 0.7796 0.2931 0.070 Uiso 1 1 calc R . .
C3 C 0.2190(5) 0.9070(4) 0.29257(15) 0.0654(11) Uani 1 1 d . . .
H3 H 0.2149 0.9226 0.3253 0.079 Uiso 1 1 calc R . .
C4 C 0.3158(5) 0.9692(4) 0.26279(16) 0.0659(11) Uani 1 1 d . . .
H4 H 0.3733 1.0297 0.2751 0.079 Uiso 1 1 calc R . .
C5 C 0.3282(5) 0.9426(3) 0.21499(14) 0.0575(10) Uani 1 1 d . . .
H5 H 0.3975 0.9846 0.1958 0.069 Uiso 1 1 calc R . .
C6 C 0.2419(4) 0.8560(3) 0.19413(12) 0.0437(8) Uani 1 1 d . . .
C7 C 0.2681(4) 0.8289(3) 0.14139(12) 0.0502(9) Uani 1 1 d . . .
H7 H 0.2135 0.7580 0.1342 0.060 Uiso 1 1 calc R . .
C8 C 0.2005(4) 0.9200(3) 0.10736(12) 0.0510(9) Uani 1 1 d . . .
H8 H 0.2465 0.9921 0.1172 0.061 Uiso 1 1 calc R . .
C10 C 0.5225(6) 0.6893(5) 0.1578(2) 0.1093(18) Uani 1 1 d . . .
H10A H 0.4734 0.6911 0.1890 0.164 Uiso 1 1 calc R . .
H10B H 0.6373 0.6796 0.1611 0.164 Uiso 1 1 calc R . .
H10C H 0.4785 0.6281 0.1396 0.164 Uiso 1 1 calc R . .
C11 C 0.1236(4) 0.5698(3) 0.20266(13) 0.0479(8) Uani 1 1 d . . .
C12 C 0.1839(5) 0.5238(3) 0.24456(13) 0.0569(10) Uani 1 1 d . . .
H12 H 0.1699 0.5603 0.2738 0.068 Uiso 1 1 calc R . .
C13 C 0.2654(5) 0.4225(3) 0.24250(15) 0.0639(11) Uani 1 1 d . . .
H13 H 0.3068 0.3919 0.2707 0.077 Uiso 1 1 calc R . .
C14 C 0.2863(5) 0.3670(3) 0.20027(17) 0.0618(11) Uani 1 1 d . . .
C15 C 0.2267(5) 0.4140(3) 0.15860(16) 0.0677(11) Uani 1 1 d . . .
H15 H 0.2420 0.3771 0.1295 0.081 Uiso 1 1 calc R . .
C16 C 0.1441(5) 0.5156(3) 0.15916(14) 0.0594(10) Uani 1 1 d . . .
H16 H 0.1036 0.5463 0.1309 0.071 Uiso 1 1 calc R . .
C17 C 0.3673(7) 0.2522(3) 0.19891(19) 0.0895(15) Uani 1 1 d . . .
H17A H 0.3279 0.2109 0.1717 0.134 Uiso 1 1 calc R . .
H17B H 0.3425 0.2122 0.2279 0.134 Uiso 1 1 calc R . .
H17C H 0.4823 0.2614 0.1962 0.134 Uiso 1 1 calc R . .
C31 C 0.2442(5) 0.9011(3) 0.05545(13) 0.0567(10) Uani 1 1 d . . .
C32 C 0.1805(6) 0.8108(4) 0.03058(16) 0.0785(12) Uani 1 1 d . . .
H32 H 0.1127 0.7607 0.0464 0.094 Uiso 1 1 calc R . .
C33 C 0.2164(8) 0.7945(5) -0.01718(19) 0.105(2) Uani 1 1 d . . .
H33 H 0.1712 0.7343 -0.0336 0.126 Uiso 1 1 calc R . .
C34 C 0.3166(9) 0.8650(7) -0.0404(2) 0.123(3) Uani 1 1 d . . .
H34 H 0.3406 0.8530 -0.0727 0.147 Uiso 1 1 calc R . .
C35 C 0.3828(8) 0.9537(6) -0.0170(2) 0.112(2) Uani 1 1 d . . .
H35 H 0.4524 1.0019 -0.0332 0.134 Uiso 1 1 calc R . .
C36 C 0.3464(6) 0.9727(4) 0.03139(15) 0.0785(13) Uani 1 1 d . . .
H36 H 0.3913 1.0337 0.0473 0.094 Uiso 1 1 calc R . .
C41 C -0.0300(5) 1.0934(3) 0.05750(13) 0.0595(10) Uani 1 1 d . . .
C42 C -0.0766(5) 1.0342(4) 0.01773(14) 0.0654(11) Uani 1 1 d . . .
H42 H -0.1363 0.9687 0.0209 0.079 Uiso 1 1 calc R . .
C43 C -0.0334(6) 1.0733(4) -0.02733(15) 0.0829(14) Uani 1 1 d . . .
H43 H -0.0644 1.0326 -0.0543 0.099 Uiso 1 1 calc R . .
C44 C 0.0524(6) 1.1690(5) -0.03353(17) 0.0915(15) Uani 1 1 d . . .
C45 C 0.0965(8) 1.2290(5) 0.00683(19) 0.0961(16) Uani 1 1 d . . .
H45 H 0.1554 1.2948 0.0034 0.115 Uiso 1 1 calc R . .
C46 C 0.0540(6) 1.1923(4) 0.05220(16) 0.0781(13) Uani 1 1 d . . .
H46 H 0.0820 1.2342 0.0791 0.094 Uiso 1 1 calc R . .
C47 C 0.1067(9) 1.2079(7) -0.08278(19) 0.155(3) Uani 1 1 d . . .
H47A H 0.2215 1.2202 -0.0825 0.233 Uiso 1 1 calc R . .
H47B H 0.0524 1.2764 -0.0908 0.233 Uiso 1 1 calc R . .
H47C H 0.0806 1.1518 -0.1062 0.233 Uiso 1 1 calc R . .
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 1.493(3) . ?
S1 C11 1.788(4) . ?
S1 C1 1.800(4) . ?
S2 O2 1.480(3) . ?
S2 N1 1.637(3) . ?
S2 C41 1.797(4) . ?
S3 C10 1.717(5) . ?
S3 C7 1.831(4) . ?
N1 C8 1.463(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.397(5) . ?
C2 C3 1.381(6) . ?
C3 C4 1.370(6) . ?
C4 C5 1.371(5) . ?
C5 C6 1.384(5) . ?
C6 C7 1.518(5) . ?
C7 C8 1.547(5) . ?
C8 C31 1.506(5) . ?
C11 C12 1.382(5) . ?
C11 C16 1.383(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.360(6) . ?
C14 C15 1.379(6) . ?
C14 C17 1.526(5) . ?
C15 C16 1.392(5) . ?
C31 C36 1.376(6) . ?
C31 C32 1.385(6) . ?
C32 C33 1.375(7) . ?
C33 C34 1.346(9) . ?
C34 C35 1.360(9) . ?
C35 C36 1.397(7) . ?
C41 C42 1.369(5) . ?
C41 C46 1.378(6) . ?
C42 C43 1.384(6) . ?
C43 C44 1.357(7) . ?
C44 C45 1.381(7) . ?
C44 C47 1.515(6) . ?
C45 C46 1.382(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176521
