#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:21:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178383 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/05/4020501.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_4020501
loop_
_publ_author_name
'María E. González Núñez'
'Jorge Royo'
'Rossella Mello'
'Minerva Báguena'
'Jaime Martínez Ferrer'
'Carmen Ramírez de Arellano'
'Gregorio Asensio'
'G. K. Surya Prakash'
_publ_section_title
;
 Oxygenation of Alkane C-H Bonds with
 Methyl(trifluoromethyl)dioxirane: Effect of
 the Substituents and the Solvent
 on the Reaction Rate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7919
_journal_page_last               7924
_journal_paper_doi               10.1021/jo0509511
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C11 H18 O4 S'
_chemical_formula_weight         246.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.084(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.987(7)
_cell_length_b                   6.8136(13)
_cell_length_c                   22.424(5)
_cell_measurement_temperature    291(2)
_cell_volume                     4702.6(17)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.392
_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      'C 2/c'
_cod_database_code               4020501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.21595(3) 0.14072(14) 0.39817(4) 0.0465(3) Uani 1 1 d . . .
O1 O 0.05288(7) 0.8011(3) 0.33172(10) 0.0443(6) Uani 1 1 d . . .
H1 H 0.0518 0.7947 0.2946 0.053 Uiso 1 1 calc R . .
O2 O 0.18151(7) 0.2225(3) 0.42569(10) 0.0440(6) Uani 1 1 d . . .
O3 O 0.19505(8) 0.0905(4) 0.33230(11) 0.0579(7) Uani 1 1 d . . .
O4 O 0.23800(8) -0.0097(4) 0.44215(12) 0.0636(7) Uani 1 1 d . . .
C1 C 0.10529(10) 0.3019(5) 0.37261(15) 0.0387(8) Uani 1 1 d . . .
H1B H 0.1015 0.1794 0.3483 0.046 Uiso 1 1 calc R . .
C2 C 0.15120(9) 0.3762(4) 0.38908(14) 0.0356(8) Uani 1 1 d . . .
H2 H 0.1565 0.4038 0.3496 0.043 Uiso 1 1 calc R . .
C3 C 0.15849(10) 0.5613(5) 0.42903(15) 0.0413(8) Uani 1 1 d . . .
H3 H 0.1887 0.6044 0.4410 0.050 Uiso 1 1 calc R . .
C4 C 0.12800(10) 0.7166(5) 0.38740(16) 0.0417(8) Uani 1 1 d . . .
H4A H 0.1321 0.8396 0.4106 0.050 Uiso 1 1 calc R . .
H4B H 0.1347 0.7383 0.3492 0.050 Uiso 1 1 calc R . .
C5 C 0.08111(9) 0.6494(4) 0.36893(14) 0.0322(7) Uani 1 1 d . . .
C6 C 0.07061(11) 0.6157(5) 0.42894(15) 0.0481(9) Uani 1 1 d . . .
H6A H 0.0407 0.5737 0.4173 0.058 Uiso 1 1 calc R . .
H6B H 0.0743 0.7370 0.4530 0.058 Uiso 1 1 calc R . .
C7 C 0.10101(12) 0.4583(6) 0.46997(16) 0.0557(11) Uani 1 1 d . . .
H7 H 0.0943 0.4368 0.5086 0.067 Uiso 1 1 calc R . .
C8 C 0.09495(11) 0.2675(5) 0.43289(17) 0.0530(10) Uani 1 1 d . . .
H8A H 0.0652 0.2222 0.4214 0.064 Uiso 1 1 calc R . .
H8B H 0.1141 0.1677 0.4591 0.064 Uiso 1 1 calc R . .
C9 C 0.07475(10) 0.4600(5) 0.33142(15) 0.0387(8) Uani 1 1 d . . .
H9A H 0.0809 0.4811 0.2928 0.046 Uiso 1 1 calc R . .
H9B H 0.0448 0.4169 0.3192 0.046 Uiso 1 1 calc R . .
C10 C 0.14782(12) 0.5256(6) 0.48887(16) 0.0579(11) Uani 1 1 d . . .
H10A H 0.1671 0.4262 0.5152 0.069 Uiso 1 1 calc R . .
H10B H 0.1521 0.6456 0.5136 0.069 Uiso 1 1 calc R . .
C11 C 0.25032(11) 0.3386(6) 0.40454(17) 0.0534(10) Uani 1 1 d . . .
H11A H 0.2609 0.3858 0.4478 0.064 Uiso 1 1 calc R . .
H11B H 0.2347 0.4416 0.3764 0.064 Uiso 1 1 calc R . .
H11C H 0.2744 0.2981 0.3929 0.064 Uiso 1 1 calc R . .
S1A S 0.18302(3) 0.47351(12) 0.19454(4) 0.0422(2) Uani 1 1 d . . .
O1A O 0.03577(7) -0.2188(3) 0.20098(10) 0.0440(6) Uani 1 1 d . . .
H1A H 0.0096 -0.1976 0.1893 0.053 Uiso 1 1 calc R . .
O2A O 0.13867(6) 0.3757(3) 0.15464(10) 0.0390(5) Uani 1 1 d . . .
O3A O 0.18631(7) 0.6363(3) 0.15755(12) 0.0533(6) Uani 1 1 d . . .
O4A O 0.18502(8) 0.5091(4) 0.25801(11) 0.0669(8) Uani 1 1 d . . .
C1A C 0.06897(10) 0.2738(4) 0.15677(15) 0.0368(8) Uani 1 1 d . . .
H1C H 0.0634 0.4086 0.1670 0.044 Uiso 1 1 calc R . .
C2A C 0.11762(9) 0.2313(4) 0.18375(14) 0.0326(7) Uani 1 1 d . . .
H2A H 0.1288 0.2467 0.2303 0.039 Uiso 1 1 calc R . .
C3A C 0.12634(10) 0.0253(4) 0.16639(15) 0.0357(8) Uani 1 1 d . . .
H3A H 0.1577 0.0005 0.1830 0.043 Uiso 1 1 calc R . .
C4A C 0.10393(9) -0.1166(5) 0.19735(15) 0.0371(8) Uani 1 1 d . . .
H4C H 0.1097 -0.2507 0.1883 0.045 Uiso 1 1 calc R . .
H4D H 0.1153 -0.0986 0.2433 0.045 Uiso 1 1 calc R . .
C5A C 0.05536(9) -0.0797(4) 0.17160(14) 0.0317(7) Uani 1 1 d . . .
C6A C 0.03738(11) -0.1089(5) 0.09987(14) 0.0453(9) Uani 1 1 d . . .
H6C H 0.0063 -0.0854 0.0834 0.054 Uiso 1 1 calc R . .
H6D H 0.0424 -0.2429 0.0897 0.054 Uiso 1 1 calc R . .
C7A C 0.05978(11) 0.0340(5) 0.06872(15) 0.0470(9) Uani 1 1 d . . .
H7A H 0.0482 0.0152 0.0223 0.056 Uiso 1 1 calc R . .
C8A C 0.05110(11) 0.2433(5) 0.08422(15) 0.0493(9) Uani 1 1 d . . .
H8C H 0.0201 0.2687 0.0674 0.059 Uiso 1 1 calc R . .
H8D H 0.0649 0.3346 0.0643 0.059 Uiso 1 1 calc R . .
C9A C 0.04676(10) 0.1283(4) 0.18729(15) 0.0381(8) Uani 1 1 d . . .
H9C H 0.0578 0.1463 0.2333 0.046 Uiso 1 1 calc R . .
H9D H 0.0157 0.1526 0.1714 0.046 Uiso 1 1 calc R . .
C10A C 0.10844(11) -0.0028(5) 0.09398(15) 0.0465(9) Uani 1 1 d . . .
H10C H 0.1225 0.0879 0.0743 0.056 Uiso 1 1 calc R . .
H10D H 0.1143 -0.1354 0.0835 0.056 Uiso 1 1 calc R . .
C11A C 0.22198(12) 0.3025(6) 0.1950(2) 0.0834(15) Uani 1 1 d . . .
H11D H 0.2171 0.2615 0.1520 0.100 Uiso 1 1 calc R . .
H11E H 0.2201 0.1908 0.2200 0.100 Uiso 1 1 calc R . .
H11F H 0.2503 0.3603 0.2133 0.100 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 O4 1.427(2) . ?
S1 O3 1.429(2) . ?
S1 O2 1.577(2) . ?
S1 C11 1.734(4) . ?
O1 C5 1.440(3) . ?
O2 C2 1.476(3) . ?
C1 C2 1.511(4) . ?
C1 C8 1.527(4) . ?
C1 C9 1.536(4) . ?
C2 C3 1.515(4) . ?
C3 C10 1.524(5) . ?
C3 C4 1.526(4) . ?
C4 C5 1.521(4) . ?
C5 C9 1.513(4) . ?
C5 C6 1.523(4) . ?
C6 C7 1.529(4) . ?
C7 C8 1.517(5) . ?
C7 C10 1.518(5) . ?
S1A O3A 1.412(2) . ?
S1A O4A 1.422(3) . ?
S1A O2A 1.563(2) . ?
S1A C11A 1.732(4) . ?
O1A C5A 1.434(3) . ?
O2A C2A 1.485(3) . ?
C1A C2A 1.525(4) . ?
C1A C8A 1.532(4) . ?
C1A C9A 1.533(4) . ?
C2A C3A 1.511(4) . ?
C3A C4A 1.527(4) . ?
C3A C10A 1.527(4) . ?
C4A C5A 1.516(4) . ?
C5A C9A 1.512(4) . ?
C5A C6A 1.514(4) . ?
C6A C7A 1.534(4) . ?
C7A C10A 1.518(5) . ?
C7A C8A 1.519(5) . ?
