#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020739.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_4020739
loop_
_publ_author_name
'Gui-Ling Zhao'
'Min Shi'
_publ_section_title
;
 Aza-Baylis-Hillman Reactions of N-Tosylated Aldimines
 with Activated Allenes and Alkynes in the Presence of
 Various Lewis Base Promoters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9975
_journal_page_last               9984
_journal_paper_doi               10.1021/jo051763d
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C21 H22 N2 O6 S'
_chemical_formula_weight         430.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.564(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5357(16)
_cell_length_b                   11.4427(9)
_cell_length_c                   20.5964(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4290.5(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.333
_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/n'
_cod_database_code               4020739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.74465(7) 0.20720(11) 0.70423(6) 0.0576(4) Uani 1 1 d . . .
S2 S 0.24176(7) 0.15212(10) 0.70470(6) 0.0537(4) Uani 1 1 d . . .
N1 N 0.67120(18) 0.1639(3) 0.63142(17) 0.0490(9) Uani 1 1 d . . .
N2 N 0.5862(3) -0.3856(5) 0.5955(3) 0.0849(15) Uani 1 1 d . . .
N3 N 0.16774(18) 0.1066(3) 0.63346(17) 0.0471(9) Uani 1 1 d . . .
N4 N 0.0819(3) -0.4432(5) 0.5963(3) 0.0885(16) Uani 1 1 d . . .
O1 O 0.66683(19) 0.0179(3) 0.43613(17) 0.0802(11) Uani 1 1 d . . .
O2 O 0.5841(2) 0.1555(4) 0.38163(19) 0.1100(15) Uani 1 1 d . . .
O3 O 0.5450(2) -0.4015(4) 0.6225(3) 0.1105(16) Uani 1 1 d . . .
O4 O 0.6077(3) -0.4630(4) 0.5697(3) 0.1245(18) Uani 1 1 d . . .
O5 O 0.71843(17) 0.2599(3) 0.75067(15) 0.0735(10) Uani 1 1 d . . .
O6 O 0.79332(17) 0.1093(3) 0.72843(16) 0.0735(10) Uani 1 1 d . . .
O7 O 0.1609(2) -0.0369(3) 0.43573(18) 0.0840(11) Uani 1 1 d . . .
O8 O 0.0740(2) 0.0960(3) 0.38169(19) 0.1073(15) Uani 1 1 d D . .
O9 O 0.0429(3) -0.4599(4) 0.6251(3) 0.1283(19) Uani 1 1 d . . .
O10 O 0.0999(3) -0.5193(4) 0.5662(3) 0.1290(18) Uani 1 1 d . . .
O11 O 0.21707(17) 0.2061(3) 0.75184(15) 0.0685(9) Uani 1 1 d . . .
O12 O 0.29049(16) 0.0541(3) 0.72917(16) 0.0678(9) Uani 1 1 d . . .
C1 C 0.6149(3) 0.2552(4) 0.5914(3) 0.0543(12) Uani 1 1 d D . .
C2 C 0.5990(2) 0.2331(4) 0.5148(2) 0.0516(12) Uani 1 1 d . . .
H2 H 0.5685 0.2804 0.4758 0.062 Uiso 1 1 calc R . .
C3 C 0.6320(2) 0.1405(4) 0.5075(2) 0.0456(11) Uani 1 1 d . . .
C4 C 0.6797(3) 0.0816(4) 0.5806(2) 0.0484(12) Uani 1 1 d . . .
C5 C 0.5475(4) 0.2473(7) 0.6029(4) 0.0770(17) Uani 1 1 d D . .
C6 C 0.6298(3) 0.0957(4) 0.4391(3) 0.0590(13) Uani 1 1 d . . .
C7 C 0.5828(5) 0.1268(7) 0.3096(4) 0.180(4) Uani 1 1 d D . .
H7 H 0.5851 0.1977 0.2849 0.216 Uiso 1 1 calc R . .
H8 H 0.6242 0.0776 0.3172 0.216 Uiso 1 1 calc R . .
C8 C 0.5153(8) 0.0669(13) 0.2673(9) 0.401(12) Uiso 1 1 d D . .
H9 H 0.5081 0.0092 0.2972 0.601 Uiso 1 1 calc R . .
H10 H 0.5170 0.0293 0.2264 0.601 Uiso 1 1 calc R . .
H11 H 0.4755 0.1218 0.2497 0.601 Uiso 1 1 calc R . .
C9 C 0.6563(2) -0.0425(4) 0.5874(2) 0.0467(11) Uani 1 1 d . . .
C10 C 0.6833(2) -0.1356(4) 0.5639(2) 0.0598(13) Uani 1 1 d . . .
H12 H 0.7166 -0.1221 0.5459 0.072 Uiso 1 1 calc R . .
C11 C 0.6608(3) -0.2482(5) 0.5672(3) 0.0679(15) Uani 1 1 d . . .
C12 C 0.6123(3) -0.2657(4) 0.5943(3) 0.0601(13) Uani 1 1 d . . .
C13 C 0.5861(3) -0.1772(5) 0.6189(2) 0.0636(13) Uani 1 1 d . . .
H14 H 0.5535 -0.1919 0.6376 0.076 Uiso 1 1 calc R . .
C14 C 0.6086(3) -0.0642(5) 0.6159(3) 0.0581(13) Uani 1 1 d . . .
C15 C 0.7845(2) 0.3175(4) 0.6755(2) 0.0511(12) Uani 1 1 d . . .
C16 C 0.7736(3) 0.4329(5) 0.6867(3) 0.0565(13) Uani 1 1 d . . .
C17 C 0.8008(3) 0.5196(4) 0.6594(3) 0.0694(14) Uani 1 1 d . . .
H17 H 0.7928 0.5973 0.6669 0.083 Uiso 1 1 calc R . .
C18 C 0.8394(3) 0.4944(5) 0.6213(3) 0.0683(14) Uani 1 1 d . . .
C19 C 0.8523(3) 0.3785(5) 0.6140(3) 0.0756(17) Uani 1 1 d . . .
C20 C 0.8252(3) 0.2890(4) 0.6407(3) 0.0663(14) Uani 1 1 d . . .
H19 H 0.8346 0.2112 0.6349 0.080 Uiso 1 1 calc R . .
C21 C 0.8664(3) 0.5905(5) 0.5894(3) 0.111(2) Uani 1 1 d . . .
H21 H 0.8857 0.6535 0.6239 0.167 Uiso 1 1 calc R . .
H20 H 0.8263 0.6185 0.5449 0.167 Uiso 1 1 calc R . .
H22 H 0.9043 0.5604 0.5791 0.167 Uiso 1 1 calc R . .
C22 C 0.1105(3) 0.1964(5) 0.5941(3) 0.0560(13) Uani 1 1 d . . .
C23 C 0.0933(2) 0.1739(4) 0.5166(2) 0.0556(12) Uani 1 1 d . . .
H24 H 0.0621 0.2209 0.4778 0.067 Uiso 1 1 calc R . .
C24 C 0.1263(2) 0.0816(4) 0.5083(2) 0.0481(11) Uani 1 1 d . . .
C25 C 0.1756(2) 0.0249(4) 0.5814(2) 0.0458(11) Uani 1 1 d D . .
C26 C 0.0444(3) 0.1872(5) 0.6086(3) 0.0848(17) Uani 1 1 d . . .
H27 H 0.0107 0.2495 0.5838 0.127 Uiso 1 1 calc R . .
H26 H 0.0604 0.1929 0.6603 0.127 Uiso 1 1 calc R . .
H28 H 0.0204 0.1135 0.5909 0.127 Uiso 1 1 calc R . .
C27 C 0.1226(3) 0.0390(5) 0.4394(3) 0.0585(13) Uani 1 1 d . . .
C28 C 0.0831(5) 0.0740(8) 0.3117(4) 0.203(5) Uani 1 1 d D . .
H29 H 0.1037 0.1419 0.2996 0.244 Uiso 1 1 calc R . .
H30 H 0.1144 0.0069 0.3179 0.244 Uiso 1 1 calc R . .
C29 C 0.0112(7) 0.0529(12) 0.2580(8) 0.350(9) Uiso 1 1 d D . .
H33 H -0.0028 -0.0253 0.2631 0.524 Uiso 1 1 calc R . .
H32 H 0.0082 0.0621 0.2104 0.524 Uiso 1 1 calc R . .
H31 H -0.0214 0.1075 0.2636 0.524 Uiso 1 1 calc R . .
C30 C 0.1532(2) -0.0991(4) 0.5897(2) 0.0458(11) Uani 1 1 d . . .
C31 C 0.1762(3) -0.1930(5) 0.5620(2) 0.0640(14) Uani 1 1 d . . .
H34 H 0.2071 -0.1790 0.5411 0.077 Uiso 1 1 calc R . .
C32 C 0.1545(3) -0.3044(5) 0.5648(3) 0.0666(14) Uani 1 1 d . . .
H35 H 0.1702 -0.3662 0.5463 0.080 Uiso 1 1 calc R . .
C33 C 0.1091(3) -0.3234(5) 0.5956(3) 0.0619(14) Uani 1 1 d . . .
C34 C 0.0872(2) -0.2349(5) 0.6255(2) 0.0613(13) Uani 1 1 d . . .
H36 H 0.0578 -0.2503 0.6478 0.074 Uiso 1 1 calc R . .
C35 C 0.1092(2) -0.1231(4) 0.6221(2) 0.0558(13) Uani 1 1 d . . .
H37 H 0.0942 -0.0624 0.6420 0.067 Uiso 1 1 calc R . .
C36 C 0.2811(2) 0.2618(4) 0.6741(2) 0.0487(11) Uani 1 1 d . . .
C37 C 0.2692(2) 0.3773(5) 0.6829(2) 0.0600(13) Uani 1 1 d . . .
H38 H 0.2426 0.3983 0.7074 0.072 Uiso 1 1 calc R . .
C38 C 0.2972(3) 0.4622(5) 0.6550(3) 0.0670(15) Uani 1 1 d . . .
C39 C 0.3372(3) 0.4353(5) 0.6189(3) 0.0728(15) Uani 1 1 d . . .
C40 C 0.3498(3) 0.3180(5) 0.6127(3) 0.0804(17) Uani 1 1 d . . .
H40 H 0.3772 0.2970 0.5890 0.096 Uiso 1 1 calc R . .
C41 C 0.3229(3) 0.2308(4) 0.6407(3) 0.0663(14) Uani 1 1 d . . .
H41 H 0.3331 0.1526 0.6368 0.080 Uiso 1 1 calc R . .
C42 C 0.3649(3) 0.5283(5) 0.5863(3) 0.108(2) Uani 1 1 d . . .
H42 H 0.3276 0.5461 0.5376 0.162 Uiso 1 1 calc R . .
H44 H 0.4081 0.5008 0.5844 0.162 Uiso 1 1 calc R . .
H43 H 0.3765 0.5975 0.6160 0.162 Uiso 1 1 calc R . .
H1 H 0.638(2) 0.329(2) 0.614(2) 0.067(14) Uiso 1 1 d D . .
H3 H 0.728(2) 0.079(3) 0.590(2) 0.056(14) Uiso 1 1 d . . .
H4 H 0.563(2) 0.244(4) 0.655(2) 0.074(16) Uiso 1 1 d . . .
H5 H 0.523(2) 0.322(4) 0.589(2) 0.077(17) Uiso 1 1 d . . .
H6 H 0.523(2) 0.177(3) 0.585(2) 0.08(2) Uiso 1 1 d D . .
H13 H 0.678(2) -0.317(4) 0.554(2) 0.065(14) Uiso 1 1 d . . .
H15 H 0.594(2) -0.001(4) 0.637(2) 0.065(14) Uiso 1 1 d . . .
H16 H 0.744(2) 0.451(4) 0.711(2) 0.081(16) Uiso 1 1 d . . .
H18 H 0.880(2) 0.361(3) 0.589(2) 0.056(13) Uiso 1 1 d . . .
H23 H 0.128(2) 0.271(3) 0.6068(19) 0.047(13) Uiso 1 1 d . . .
H25 H 0.2276(12) 0.025(3) 0.5922(18) 0.049(12) Uiso 1 1 d D . .
H39 H 0.287(2) 0.541(4) 0.659(2) 0.070(16) Uiso 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 O6 1.429(3) . ?
S1 O5 1.430(3) . ?
S1 N1 1.636(3) . ?
S1 C15 1.749(5) . ?
S2 O11 1.427(3) . ?
S2 O12 1.431(3) . ?
S2 N3 1.634(3) . ?
S2 C36 1.759(4) . ?
N1 C4 1.477(5) . ?
N1 C1 1.491(5) . ?
N2 O4 1.217(6) . ?
N2 O3 1.221(5) . ?
N2 C12 1.477(6) . ?
N3 C25 1.486(5) . ?
N3 C22 1.487(5) . ?
N4 O9 1.213(6) . ?
N4 O10 1.221(6) . ?
N4 C33 1.482(6) . ?
O1 C6 1.191(5) . ?
O2 C6 1.312(5) . ?
O2 C7 1.509(6) . ?
O7 C27 1.197(5) . ?
O8 C27 1.318(5) . ?
O8 C28 1.558(7) . ?
C1 C2 1.477(6) . ?
C1 C5 1.511(7) . ?
C1 H1 0.97(2) . ?
C2 C3 1.305(5) . ?
C2 H2 0.9300 . ?
C3 C6 1.479(6) . ?
C3 C4 1.521(6) . ?
C4 C9 1.527(6) . ?
C4 H3 0.91(4) . ?
C5 H4 0.97(4) . ?
C5 H5 0.97(4) . ?
C5 H6 0.94(2) . ?
C7 C8 1.425(14) . ?
C7 H7 0.9700 . ?
C7 H8 0.9700 . ?
C8 H9 0.9600 . ?
C8 H10 0.9600 . ?
C8 H11 0.9600 . ?
C9 C14 1.377(6) . ?
C9 C10 1.387(5) . ?
C10 C11 1.381(6) . ?
C10 H12 0.9300 . ?
C11 C12 1.365(7) . ?
C11 H13 0.96(4) . ?
C12 C13 1.350(6) . ?
C13 C14 1.384(6) . ?
C13 H14 0.9300 . ?
C14 H15 0.96(4) . ?
C15 C20 1.370(5) . ?
C15 C16 1.376(6) . ?
C16 C17 1.380(6) . ?
C16 H16 0.96(4) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(7) . ?
C18 C21 1.512(6) . ?
C19 C20 1.394(6) . ?
C19 H18 0.94(4) . ?
C20 H19 0.9300 . ?
C21 H21 0.9600 . ?
C21 H20 0.9600 . ?
C21 H22 0.9600 . ?
C22 C23 1.489(6) . ?
C22 C26 1.523(6) . ?
C22 H23 0.91(4) . ?
C23 C24 1.308(5) . ?
C23 H24 0.9300 . ?
C24 C27 1.469(6) . ?
C24 C25 1.518(6) . ?
C25 C30 1.526(6) . ?
C25 H25 0.986(19) . ?
C26 H27 0.9600 . ?
C26 H26 0.9600 . ?
C26 H28 0.9600 . ?
C28 C29 1.398(12) . ?
C28 H29 0.9700 . ?
C28 H30 0.9700 . ?
C29 H33 0.9600 . ?
C29 H32 0.9600 . ?
C29 H31 0.9600 . ?
C30 C35 1.377(5) . ?
C30 C31 1.397(6) . ?
C31 C32 1.361(6) . ?
C31 H34 0.9300 . ?
C32 C33 1.366(6) . ?
C32 H35 0.9300 . ?
C33 C34 1.364(6) . ?
C34 C35 1.369(6) . ?
C34 H36 0.9300 . ?
C35 H37 0.9300 . ?
C36 C37 1.371(6) . ?
C36 C41 1.374(5) . ?
C37 C38 1.381(6) . ?
C37 H38 0.9300 . ?
C38 C39 1.374(7) . ?
C38 H39 0.94(4) . ?
C39 C40 1.384(7) . ?
C39 C42 1.504(6) . ?
C40 C41 1.389(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9600 . ?
C42 H44 0.9600 . ?
C42 H43 0.9600 . ?
