#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:27:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178391 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/13/4021300.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_4021300
loop_
_publ_author_name
'Štefan Marchalín'
'Katarína Cvopová'
'Miroslav Križ'
'Peter Baran'
'Hassan Oulyadi'
'Adam Daïch'
_publ_section_title
;
 New Resolution of 2-Formyl-1,4-DHP Derivatives Using CIDR Methodology.
 Facile Access to New Chiral Tricyclic Thiolactam
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4227
_journal_page_last               4237
_journal_paper_doi               10.1021/jo049706s
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H28 N2 O6 S2'
_chemical_formula_weight         480.58
_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                 102.142(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.444(4)
_cell_length_b                   8.678(3)
_cell_length_c                   15.389(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1233.0(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.294
_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               4021300
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
S1 S 0.56028(16) 0.4087(2) 0.57990(12) 0.0692(5) Uani 1 1 d . . .
S2A S -0.0277(3) 0.2262(4) 0.70728(19) 0.0876(13) Uani 0.620(6) 1 d P A 1
S2B S 0.1295(5) 0.1595(5) 0.8757(3) 0.113(2) Uani 0.380(6) 1 d P A 2
O1 O 0.1602(6) 0.3116(7) 0.3599(3) 0.0916(16) Uani 1 1 d . . .
O2 O 0.3134(6) 0.4068(9) 0.2812(4) 0.128(2) Uani 1 1 d . . .
O3 O 0.5236(5) 0.4222(6) 0.7683(3) 0.0931(15) Uani 1 1 d . A .
O4 O 0.4715(5) 0.2325(6) 0.8549(3) 0.0912(15) Uani 1 1 d . A .
O5 O 0.1709(5) -0.2616(6) 0.6052(3) 0.0774(14) Uani 1 1 d . A .
O6 O 0.1809(5) -0.1969(5) 0.7482(3) 0.0750(13) Uani 1 1 d . A .
N1 N 0.2141(4) 0.2187(5) 0.5596(3) 0.0550(13) Uani 1 1 d . A .
H1 H 0.1771 0.2670 0.5113 0.066 Uiso 1 1 calc R . .
N2 N 0.2920(5) 0.4888(5) 0.5055(4) 0.0583(14) Uani 1 1 d . . .
H2 H 0.2068 0.5283 0.4984 0.070 Uiso 1 1 calc R . .
C1 C 0.3096(5) 0.2941(7) 0.6257(5) 0.0549(16) Uani 1 1 d . . .
C2 C 0.3406(6) 0.2382(7) 0.7086(4) 0.0519(15) Uani 1 1 d . A .
C3 C 0.2542(6) 0.1007(7) 0.7334(5) 0.0576(17) Uani 1 1 d . . .
H3 H 0.3182 0.0385 0.7784 0.069 Uiso 1 1 calc R A 1
C4 C 0.2043(6) 0.0034(7) 0.6510(4) 0.0507(16) Uani 1 1 d . A .
C5 C 0.1760(6) 0.0643(7) 0.5695(5) 0.0516(17) Uani 1 1 d . . .
C11 C 0.3738(6) 0.4404(6) 0.5918(4) 0.0592(17) Uani 1 1 d . . .
H11 H 0.3730 0.5240 0.6346 0.071 Uiso 1 1 calc R . .
C12 C 0.4964(6) 0.3638(7) 0.4654(4) 0.073(2) Uani 1 1 d . . .
H12A H 0.5712 0.3842 0.4323 0.088 Uiso 1 1 calc R . .
H12B H 0.4697 0.2559 0.4584 0.088 Uiso 1 1 calc R . .
C13 C 0.3646(7) 0.4656(7) 0.4315(5) 0.0616(18) Uani 1 1 d . . .
H13 H 0.3963 0.5653 0.4124 0.074 Uiso 1 1 calc R . .
C14 C 0.2666(8) 0.3881(9) 0.3545(5) 0.075(2) Uani 1 1 d . . .
C15 C 0.2353(19) 0.323(3) 0.2038(8) 0.267(13) Uani 1 1 d . . .
H15A H 0.2154 0.2202 0.2222 0.320 Uiso 1 1 calc R . .
H15B H 0.1430 0.3740 0.1825 0.320 Uiso 1 1 calc R . .
C16 C 0.290(3) 0.314(4) 0.1497(12) 0.372(19) Uani 1 1 d . . .
H16A H 0.2480 0.2321 0.1111 0.558 Uiso 1 1 calc R . .
H16B H 0.3907 0.2937 0.1725 0.558 Uiso 1 1 calc R . .
H16C H 0.2798 0.4096 0.1172 0.558 Uiso 1 1 calc R . .
C21 C 0.4500(6) 0.3108(9) 0.7758(5) 0.0635(18) Uani 1 1 d . . .
C22 C 0.5803(10) 0.2921(13) 0.9267(6) 0.114(3) Uani 1 1 d . . .
H22A H 0.6332 0.2066 0.9587 0.137 Uiso 1 1 calc R A .
H22B H 0.6484 0.3535 0.9022 0.137 Uiso 1 1 calc R . .
C23 C 0.5240(13) 0.3816(17) 0.9856(7) 0.177(6) Uani 1 1 d . A .
H23A H 0.4461 0.3273 1.0033 0.266 Uiso 1 1 calc R . .
H23B H 0.4884 0.4767 0.9574 0.266 Uiso 1 1 calc R . .
H23C H 0.5985 0.4029 1.0370 0.266 Uiso 1 1 calc R . .
C31A C 0.1252(7) 0.1573(7) 0.7721(5) 0.063(2) Uani 0.620(6) 1 d P A 1
C32A C 0.1295(5) 0.1595(5) 0.8757(3) 0.113(2) Uani 0.620(6) 1 d P A 1
H32A H 0.2007 0.1292 0.9241 0.135 Uiso 0.620(6) 1 calc PR A 1
C33A C -0.0252(9) 0.2293(11) 0.8698(6) 0.100(3) Uani 0.620(6) 1 d P A 1
H33A H -0.0615 0.2460 0.9207 0.121 Uiso 0.620(6) 1 calc PR A 1
C34A C -0.1026(9) 0.2638(9) 0.7898(6) 0.093(3) Uani 0.620(6) 1 d P A 1
H34A H -0.1946 0.3070 0.7818 0.112 Uiso 0.620(6) 1 calc PR A 1
C31B C 0.1252(7) 0.1573(7) 0.7721(5) 0.063(2) Uani 0.38 1 d P A 2
C32B C -0.0277(3) 0.2262(4) 0.70728(19) 0.0876(13) Uani 0.38 1 d P A 2
H32B H -0.0579 0.2383 0.6461 0.105 Uiso 0.380(6) 1 calc PR A 2
C33B C -0.0252(9) 0.2293(11) 0.8698(6) 0.100(3) Uani 0.38 1 d P A 2
H33B H -0.0615 0.2460 0.9207 0.121 Uiso 0.380(6) 1 calc PR A 2
C34B C -0.1026(9) 0.2638(9) 0.7898(6) 0.093(3) Uani 0.38 1 d P A 2
H34B H -0.1946 0.3070 0.7818 0.112 Uiso 0.380(6) 1 calc PR A 2
C41 C 0.1829(6) -0.1632(8) 0.6637(6) 0.0625(19) Uani 1 1 d . . .
C42 C 0.1537(10) -0.3621(8) 0.7669(6) 0.093(3) Uani 1 1 d . . .
H42A H 0.0589 -0.3937 0.7342 0.112 Uiso 1 1 calc R A .
H42B H 0.2262 -0.4276 0.7494 0.112 Uiso 1 1 calc R . .
C43 C 0.1618(12) -0.3737(11) 0.8629(7) 0.132(4) Uani 1 1 d . A .
H43A H 0.2615 -0.3741 0.8936 0.198 Uiso 1 1 calc R . .
H43B H 0.1162 -0.4675 0.8756 0.198 Uiso 1 1 calc R . .
H43C H 0.1131 -0.2873 0.8824 0.198 Uiso 1 1 calc R . .
C51 C 0.1004(6) -0.0061(8) 0.4835(4) 0.0645(18) Uani 1 1 d . A .
H51A H 0.1708 -0.0465 0.4528 0.097 Uiso 1 1 calc R . .
H51B H 0.0432 0.0710 0.4474 0.097 Uiso 1 1 calc R . .
H51C H 0.0385 -0.0879 0.4951 0.097 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 C12 1.781(7) . ?
S1 C11 1.829(6) . ?
S2A C34A 1.612(8) . ?
S2A C31A 1.683(7) . ?
O1 C14 1.222(8) . ?
O2 C14 1.305(8) . ?
O2 C15 1.456(16) . ?
O3 C21 1.211(8) . ?
O4 C21 1.371(8) . ?
O4 C22 1.437(9) . ?
O5 C41 1.228(8) . ?
O6 C41 1.338(8) . ?
O6 C42 1.495(7) . ?
N1 C1 1.376(7) . ?
N1 C5 1.404(8) . ?
N2 C11 1.451(7) . ?
N2 C13 1.462(8) . ?
C1 C2 1.338(8) . ?
C1 C11 1.545(8) . ?
C2 C21 1.443(8) . ?
C2 C3 1.538(9) . ?
C3 C4 1.513(8) . ?
C3 C31A 1.545(9) . ?
C4 C5 1.335(8) . ?
C4 C41 1.478(9) . ?
C5 C51 1.496(9) . ?
C12 C13 1.526(8) . ?
C13 C14 1.500(10) . ?
C15 C16 1.068(19) . ?
C22 C23 1.382(13) . ?
C33A C34A 1.328(10) . ?
C42 C43 1.467(11) . ?
