#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/07/4020740.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_4020740
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            'C20 H21 N O4 S'
_chemical_formula_weight         371.44
_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                 91.214(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0446(10)
_cell_length_b                   12.4582(12)
_cell_length_c                   14.1435(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1945.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.268
_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               4020740
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 0.32537(4) 0.72999(4) 1.09213(3) 0.05268(17) Uani 1 1 d . . .
N1 N 0.31019(15) 0.60908(12) 1.05274(10) 0.0467(4) Uani 1 1 d . . .
O1 O 0.44684(11) 0.49786(11) 0.90312(8) 0.0618(4) Uani 1 1 d . . .
O2 O 0.42568(14) 0.58149(14) 0.76509(9) 0.0886(5) Uani 1 1 d . . .
O3 O 0.20779(12) 0.77585(11) 1.09801(10) 0.0686(4) Uani 1 1 d . . .
O4 O 0.40036(13) 0.72169(12) 1.17495(9) 0.0709(4) Uani 1 1 d . . .
C1 C 0.1731(3) 0.7504(3) 0.7676(2) 0.0883(9) Uani 1 1 d . . .
C2 C 0.22541(17) 0.67987(17) 0.82069(13) 0.0567(5) Uani 1 1 d . . .
C3 C 0.27798(16) 0.61078(14) 0.87749(12) 0.0456(4) Uani 1 1 d . . .
C4 C 0.22628(16) 0.58427(15) 0.97364(12) 0.0446(4) Uani 1 1 d . . .
C5 C 0.18161(15) 0.46950(14) 0.98157(12) 0.0437(4) Uani 1 1 d . . .
C6 C 0.1712(2) 0.42039(18) 1.06831(15) 0.0622(6) Uani 1 1 d . . .
C7 C 0.1207(2) 0.3197(2) 1.0767(2) 0.0748(7) Uani 1 1 d . . .
C8 C 0.0809(2) 0.2663(2) 0.9987(2) 0.0803(7) Uani 1 1 d . . .
C9 C 0.0922(2) 0.3124(2) 0.91228(18) 0.0902(8) Uani 1 1 d . . .
H9 H 0.0665 0.2754 0.8584 0.108 Uiso 1 1 calc R . .
C10 C 0.1414(2) 0.41379(19) 0.90376(16) 0.0714(6) Uani 1 1 d . . .
C11 C 0.39210(16) 0.55687(15) 0.85130(12) 0.0494(5) Uani 1 1 d . . .
C12 C 0.5412(2) 0.5400(3) 0.73290(17) 0.1056(10) Uani 1 1 d . . .
H12A H 0.6009 0.5971 0.7331 0.127 Uiso 1 1 calc R . .
H12B H 0.5700 0.4841 0.7756 0.127 Uiso 1 1 calc R . .
C13 C 0.5268(3) 0.4972(2) 0.6389(2) 0.1114(10) Uani 1 1 d . . .
H13A H 0.4728 0.4368 0.6400 0.167 Uiso 1 1 calc R . .
H13B H 0.6042 0.4746 0.6164 0.167 Uiso 1 1 calc R . .
H13C H 0.4938 0.5515 0.5977 0.167 Uiso 1 1 calc R . .
C14 C 0.40511(17) 0.80351(15) 1.00759(13) 0.0523(5) Uani 1 1 d . . .
C15 C 0.52153(19) 0.77294(18) 0.98576(16) 0.0678(6) Uani 1 1 d . . .
H15 H 0.5586 0.7159 1.0174 0.081 Uiso 1 1 calc R . .
C16 C 0.5819(2) 0.8277(2) 0.91690(18) 0.0810(7) Uani 1 1 d . . .
H16 H 0.6599 0.8066 0.9020 0.097 Uiso 1 1 calc R . .
C17 C 0.5297(3) 0.9130(2) 0.86929(17) 0.0798(7) Uani 1 1 d . . .
C18 C 0.4152(3) 0.94284(19) 0.89244(16) 0.0791(7) Uani 1 1 d . . .
H18 H 0.3789 1.0007 0.8614 0.095 Uiso 1 1 calc R . .
C19 C 0.3517(2) 0.88859(18) 0.96127(16) 0.0674(6) Uani 1 1 d . . .
C20 C 0.5982(3) 0.9722(2) 0.79333(18) 0.1172(11) Uani 1 1 d . . .
H20A H 0.5507 1.0318 0.7708 0.176 Uiso 1 1 calc R . .
H20B H 0.6135 0.9242 0.7418 0.176 Uiso 1 1 calc R . .
H20C H 0.6737 0.9979 0.8193 0.176 Uiso 1 1 calc R . .
H1 H 0.3736(17) 0.5728(15) 1.0522(12) 0.054(6) Uiso 1 1 d . . .
H1A H 0.117(2) 0.720(2) 0.7234(19) 0.114(10) Uiso 1 1 d . . .
H1B H 0.195(2) 0.819(2) 0.7753(17) 0.091(9) Uiso 1 1 d . . .
H4 H 0.1608(15) 0.6350(12) 0.9836(10) 0.037(4) Uiso 1 1 d . . .
H6 H 0.1993(18) 0.4615(16) 1.1205(14) 0.071(6) Uiso 1 1 d . . .
H7 H 0.119(2) 0.2866(19) 1.1380(18) 0.100(8) Uiso 1 1 d . . .
H8 H 0.054(2) 0.194(2) 1.0057(15) 0.092(8) Uiso 1 1 d . . .
H10 H 0.1449(17) 0.4471(16) 0.8399(15) 0.074(6) Uiso 1 1 d . . .
H19 H 0.274(2) 0.9056(15) 0.9771(13) 0.067(6) 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 O3 1.4228(14) . ?
S1 O4 1.4239(14) . ?
S1 N1 1.6135(16) . ?
S1 C14 1.758(2) . ?
N1 C4 1.470(2) . ?
N1 H1 0.833(18) . ?
O1 C11 1.193(2) . ?
O2 C11 1.318(2) . ?
O2 C12 1.459(2) . ?
C1 C2 1.286(3) . ?
C1 H1A 0.95(2) . ?
C1 H1B 0.90(2) . ?
C2 C3 1.305(2) . ?
C3 C11 1.482(3) . ?
C3 C4 1.522(2) . ?
C4 C5 1.518(2) . ?
C4 H4 0.973(16) . ?
C5 C10 1.367(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.379(3) . ?
C6 H6 0.94(2) . ?
C7 C8 1.354(3) . ?
C7 H7 0.96(3) . ?
C8 C9 1.359(3) . ?
C8 H8 0.96(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.99(2) . ?
C12 C13 1.438(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.373(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.373(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(3) . ?
C17 C20 1.518(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.92(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9719989
