#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020253.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_4020253
loop_
_publ_author_name
'Efraín Barragán'
'Horacio F. Olivo'
'Moisés Romero-Ortega'
'Seth Sarduy'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4214
_journal_page_last               4217
_journal_paper_doi               10.1021/jo050188a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H26 N2 O2 S2'
_chemical_formula_sum            'C21 H26 N2 O2 S2'
_chemical_formula_weight         402.56
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.559(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2195(11)
_cell_length_b                   7.1810(7)
_cell_length_c                   12.8680(13)
_cell_measurement_temperature    190(2)
_cell_volume                     1035.71(18)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.291
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.75566(11) 0.2219(2) 0.59378(9) 0.0295(2) Uani 1 1 d . . .
O1 O 0.82718(9) 0.33494(15) 0.62720(7) 0.0392(2) Uani 1 1 d . . .
C2 C 0.69688(12) 0.08370(18) 0.66337(10) 0.0319(3) Uani 1 1 d . . .
H2A H 0.7369 -0.0386 0.6580 0.038 Uiso 1 1 calc R . .
H2B H 0.6123 0.0680 0.6396 0.038 Uiso 1 1 calc R . .
C3 C 0.70302(10) 0.14720(16) 0.77686(9) 0.0250(2) Uani 1 1 d . . .
H3 H 0.7882 0.1583 0.8026 0.030 Uiso 1 1 calc R . .
C4 C 0.63638(12) 0.33090(18) 0.79616(11) 0.0331(3) Uani 1 1 d . . .
H4A H 0.6829 0.4103 0.8461 0.040 Uiso 1 1 calc R . .
H4B H 0.6227 0.4005 0.7303 0.040 Uiso 1 1 calc R . .
C5 C 0.51855(12) 0.27458(18) 0.84052(11) 0.0325(3) Uani 1 1 d . . .
H5A H 0.5002 0.3545 0.9004 0.039 Uiso 1 1 calc R . .
H5B H 0.4527 0.2854 0.7870 0.039 Uiso 1 1 calc R . .
C6 C 0.53488(10) 0.07506(18) 0.87435(9) 0.0271(2) Uani 1 1 d . . .
O6 O 0.46536(9) -0.01819(16) 0.92325(8) 0.0416(2) Uani 1 1 d . . .
N7 N 0.64040(9) 0.01328(14) 0.84068(8) 0.0259(2) Uani 1 1 d . . .
C8 C 0.68005(11) -0.17852(18) 0.85622(11) 0.0313(3) Uani 1 1 d . . .
H8A H 0.6630 -0.2500 0.7915 0.038 Uiso 1 1 calc R . .
H8B H 0.6343 -0.2359 0.9119 0.038 Uiso 1 1 calc R . .
C9 C 0.81082(11) -0.19105(19) 0.88518(9) 0.0297(3) Uani 1 1 d . . .
H9 H 0.8432 -0.1079 0.9365 0.036 Uiso 1 1 calc R . .
C10 C 0.88368(10) -0.31253(18) 0.84274(10) 0.0290(2) Uani 1 1 d . . .
H10 H 0.8496 -0.3932 0.7910 0.035 Uiso 1 1 calc R . .
C11 C 1.01238(11) -0.33395(18) 0.86844(10) 0.0286(3) Uani 1 1 d . . .
C12 C 1.07122(12) -0.4923(2) 0.83435(11) 0.0349(3) Uani 1 1 d . . .
H12 H 1.0274 -0.5873 0.7983 0.042 Uiso 1 1 calc R . .
C13 C 1.19367(13) -0.5119(2) 0.85279(12) 0.0413(3) Uani 1 1 d . . .
H13 H 1.2326 -0.6212 0.8302 0.050 Uiso 1 1 calc R . .
C14 C 1.25892(12) -0.3743(2) 0.90353(11) 0.0405(3) Uani 1 1 d . . .
H14 H 1.3428 -0.3873 0.9147 0.049 Uiso 1 1 calc R . .
C15 C 1.20182(12) -0.2172(2) 0.93804(11) 0.0397(3) Uani 1 1 d . . .
H15 H 1.2466 -0.1221 0.9732 0.048 Uiso 1 1 calc R . .
C16 C 1.07916(12) -0.1974(2) 0.92166(10) 0.0352(3) Uani 1 1 d . . .
H16 H 1.0405 -0.0900 0.9469 0.042 Uiso 1 1 calc R . .
S1' S 0.58089(3) 0.20891(5) 0.32305(3) 0.03788(9) Uani 1 1 d . . .
C2' C 0.64577(12) 0.10394(19) 0.43273(10) 0.0312(3) Uani 1 1 d . . .
S2' S 0.61964(5) -0.11719(5) 0.45682(3) 0.05136(12) Uani 1 1 d . . .
N3' N 0.72008(9) 0.22740(15) 0.48691(8) 0.0268(2) Uani 1 1 d . . .
C4' C 0.75507(11) 0.39167(17) 0.42464(9) 0.0278(2) Uani 1 1 d . . .
H4' H 0.7718 0.4994 0.4723 0.033 Uiso 1 1 calc R . .
C5' C 0.64404(13) 0.4340(2) 0.35540(13) 0.0410(3) Uani 1 1 d . . .
H5A' H 0.6657 0.5013 0.2918 0.049 Uiso 1 1 calc R . .
H5B' H 0.5868 0.5107 0.3931 0.049 Uiso 1 1 calc R . .
C6' C 0.86468(11) 0.35568(19) 0.35989(9) 0.0302(3) Uani 1 1 d . . .
H6' H 0.8395 0.2742 0.2998 0.036 Uiso 1 1 calc R . .
C7' C 0.96551(13) 0.2587(2) 0.42133(12) 0.0431(4) Uani 1 1 d . . .
H7'A H 1.0327 0.2390 0.3764 0.065 Uiso 1 1 calc R . .
H7'B H 0.9375 0.1382 0.4464 0.065 Uiso 1 1 calc R . .
H7'C H 0.9914 0.3362 0.4808 0.065 Uiso 1 1 calc R . .
C8' C 0.90878(16) 0.5399(2) 0.31679(12) 0.0465(4) Uani 1 1 d . . .
H8'A H 0.9315 0.6235 0.3745 0.070 Uiso 1 1 calc R . .
H8'B H 0.8450 0.5975 0.2733 0.070 Uiso 1 1 calc R . .
H8'C H 0.9781 0.5171 0.2749 0.070 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
C1 O1 1.2068(16) . yes
C1 N3' 1.4153(15) . yes
C1 C2 1.5083(17) . yes
C2 C3 1.5286(16) . yes
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N7 1.4644(14) . yes
C3 C4 1.5419(17) . yes
C3 H3 1.0000 . ?
C4 C5 1.5180(19) . yes
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.5063(17) . yes
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O6 1.2233(16) . yes
C6 N7 1.3535(15) . yes
N7 C8 1.4584(17) . yes
C8 C9 1.5002(17) . yes
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.3294(17) . yes
C9 H9 0.9500 . ?
C10 C11 1.4749(17) . yes
C10 H10 0.9500 . ?
C11 C16 1.3949(19) . yes
C11 C12 1.3953(18) . yes
C12 C13 1.3908(19) . yes
C12 H12 0.9500 . ?
C13 C14 1.377(2) . yes
C13 H13 0.9500 . ?
C14 C15 1.380(2) . yes
C14 H14 0.9500 . ?
C15 C16 1.390(2) . yes
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
S1' C2' 1.7315(14) . yes
S1' C5' 1.8061(15) . yes
C2' N3' 1.3840(16) . yes
C2' S2' 1.6467(14) . yes
N3' C4' 1.4885(15) . yes
C4' C5' 1.5294(18) . yes
C4' C6' 1.5377(17) . yes
C4' H4' 1.0000 . ?
C5' H5A' 0.9900 . ?
C5' H5B' 0.9900 . ?
C6' C7' 1.520(2) . yes
C6' C8' 1.5255(19) . yes
C6' H6' 1.0000 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9924723
