#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020598.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_4020598
loop_
_publ_author_name
'José L. García Ruano'
'Alberto Fraile'
'Ana M. Martín Castro'
'M. Rosario Martín'
_publ_section_title
;
 The Role of the Sulfinyl Group on the Course of
 the Reactions of 3-p-Tolylsulfinylfuran-2(5H)-ones with Nitrones.
 Synthetic Uses of Cycloreversion Processes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8825
_journal_page_last               8834
_journal_paper_doi               10.1021/jo0513111
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C17 H21 N O5 S'
_chemical_formula_weight         351.41
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.2987(15)
_cell_length_b                   10.2987(15)
_cell_length_c                   28.821(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2647.4(8)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.323
_refine_ls_R_factor_obs          0.0528
_refine_ls_wR_factor_obs         0.1416
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 32 21'
_cod_database_code               4020598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.7928(2) 0.0403(2) 0.07604(5) 0.0959(5) Uani 1 d . .
O1 O 0.9509(4) 0.4002(5) 0.06487(14) 0.1198(13) Uani 1 d . .
C1 C 0.8247(6) 0.3135(5) 0.0527(2) 0.0872(12) Uani 1 d . .
O2 O 0.7662(3) 0.3327(3) 0.01371(10) 0.0856(8) Uani 1 d . .
C3 C 0.6173(5) 0.2049(5) 0.00456(13) 0.0743(10) Uani 1 d . .
H3A H 0.6223(5) 0.1441(5) -0.02079(13) 0.089 Uiso 1 calc R .
O3 O 0.5214(4) 0.2562(4) -0.00694(9) 0.0850(9) Uani 1 d . .
C3A C 0.5712(5) 0.1148(5) 0.04942(12) 0.0731(10) Uani 1 d . .
H3AA H 0.5178(5) 0.0063(5) 0.04405(12) 0.088 Uiso 1 calc R .
O4 O 0.4885(3) 0.1617(4) 0.07696(9) 0.0838(9) Uani 1 d . .
O5 O 0.6709(5) -0.1029(4) 0.09482(13) 0.1123(12) Uani 1 d . .
N5 N 0.5087(5) 0.1170(5) 0.12416(12) 0.1012(13) Uani 1 d . .
C6 C 0.4763(9) 0.2113(9) 0.1553(2) 0.130(2) Uani 1 d . .
H6A H 0.4608(9) 0.1739(9) 0.1869(2) 0.156 Uiso 1 calc R .
H6B H 0.3876(9) 0.2133(9) 0.1451(2) 0.156 Uiso 1 calc R .
C7 C 0.6160(10) 0.3684(9) 0.1521(2) 0.137(2) Uani 1 d . .
H7A H 0.6120(10) 0.4214(9) 0.1248(2) 0.164 Uiso 1 calc R .
H7B H 0.6254(10) 0.4275(9) 0.1795(2) 0.164 Uiso 1 calc R .
C8B C 0.7142(5) 0.1682(5) 0.07658(14) 0.0799(12) Uani 1 d . .
C8A C 0.6745(6) 0.1822(6) 0.12678(14) 0.0961(14) Uani 1 d . .
H8AA H 0.6967(6) 0.1184(6) 0.14662(14) 0.115 Uiso 1 calc R .
C8 C 0.7407(9) 0.3380(9) 0.1491(2) 0.135(2) Uani 1 d . .
H8A H 0.7800(9) 0.3384(9) 0.1797(2) 0.161 Uiso 1 calc R .
H8B H 0.8210(9) 0.4129(9) 0.1301(2) 0.161 Uiso 1 calc R .
C9 C 0.5386(6) 0.3089(6) -0.05370(14) 0.0927(14) Uani 1 d . .
H9A H 0.5419(6) 0.2369(6) -0.07463(14) 0.111 Uiso 1 calc R .
H9B H 0.6318(6) 0.4034(6) -0.05682(14) 0.111 Uiso 1 calc R .
C10 C 0.4120(11) 0.3293(14) -0.0655(2) 0.182(4) Uani 1 d . .
H10A H 0.4161(62) 0.3529(107) -0.0979(8) 0.273 Uiso 1 calc R .
H10B H 0.4168(54) 0.4098(64) -0.0473(24) 0.273 Uiso 1 calc R .
H10C H 0.3199(11) 0.2386(31) -0.0590(30) 0.273 Uiso 1 calc R .
C11 C 0.7991(6) 0.0157(6) 0.0151(2) 0.0894(13) Uani 1 d . .
C12 C 0.9155(6) 0.1216(6) -0.0125(2) 0.104(2) Uani 1 d . .
H12A H 0.9923(6) 0.2095(6) 0.0003(2) 0.124 Uiso 1 calc R .
C13 C 0.9131(7) 0.0918(8) -0.0595(2) 0.108(2) Uani 1 d . .
H13A H 0.9893(7) 0.1629(8) -0.0781(2) 0.130 Uiso 1 calc R .
C14 C 0.8040(7) -0.0374(7) -0.0799(2) 0.0993(15) Uani 1 d . .
C15 C 0.6925(7) -0.1407(7) -0.0513(2) 0.101(2) Uani 1 d . .
H15A H 0.6176(7) -0.2300(7) -0.0640(2) 0.121 Uiso 1 calc R .
C16 C 0.6889(6) -0.1154(6) -0.0047(2) 0.0923(14) Uani 1 d . .
H16A H 0.6120(6) -0.1869(6) 0.0136(2) 0.111 Uiso 1 calc R .
C17 C 0.8052(8) -0.0703(8) -0.1309(2) 0.133(2) Uani 1 d . .
H17A H 0.7194(8) -0.1659(8) -0.1381(2) 0.200 Uiso 1 calc R .
H17B H 0.8951(8) -0.0724(8) -0.1382(2) 0.200 Uiso 1 calc R .
H17C H 0.8017(8) 0.0063(8) -0.1489(2) 0.200 Uiso 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 O5 1.481(4) . ?
S1 C11 1.781(5) . ?
S1 C8B 1.859(4) . ?
O1 C1 1.204(6) . ?
C1 O2 1.337(6) . ?
C1 C8B 1.517(6) . ?
O2 C3 1.461(5) . ?
C3 O3 1.373(5) . ?
C3 C3A 1.522(5) . ?
O3 C9 1.431(5) . ?
C3A O4 1.415(5) . ?
C3A C8B 1.508(6) . ?
O4 N5 1.483(5) . ?
N5 C6 1.477(7) . ?
N5 C8A 1.493(7) . ?
C6 C7 1.539(10) . ?
C7 C8 1.469(9) . ?
C8B C8A 1.530(6) . ?
C8A C8 1.536(9) . ?
C9 C10 1.461(8) . ?
C11 C16 1.379(7) . ?
C11 C12 1.397(7) . ?
C12 C13 1.385(8) . ?
C13 C14 1.374(8) . ?
C14 C15 1.381(7) . ?
C14 C17 1.511(8) . ?
C15 C16 1.371(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176357
